                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6ye3-trimer/310k
Process ID:   35820
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068870516736 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243698688 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 33554432 bytes, linesize 64 bytes, assoc. 16, shared 16 ways
    PCI devices:
      0000:41:00.0  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1660676807
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 120
   fourier-ny                     = 120
   fourier-nz                     = 120
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     66490.8      811023
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Fri Jan 13 18:34:01 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  37382600
  time:                  74765.200000

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 148569, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.421 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.468 nm, LJ-14, atoms 302 1459
  multi-body bonded interactions: 0.499 nm, CMAP Dih., atoms 18034 18056
Minimum cell size due to bonded interactions: 0.549 nm
Guess for relative PME load: 0.14
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.686 nm
The maximum allowed number of cells is: X 21 Y 21 Z 18
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 1.88 nm Y 1.88 nm Z 4.34 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.391 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1 Z 1
The minimum size for domain decomposition cells is 1.391 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.74 Y 0.74 Z 0.32
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.391 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.1873e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 13156

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 432057 Atoms
Atom distribution over 192 domains: av 2250 stddev 59 min 2166 max 2430

Started mdrun on rank 0 Mon Jan 16 06:19:29 2023


DD  step 37382649 load imb.: force 17.6%  pme mesh/force 1.500

step 37382750 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.5 %.

DD  step 37384999  vol min/aver 0.643  load imb.: force  3.8%  pme mesh/force 0.596
           Step           Time
       37385000    74770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18384e+04    6.05055e+04    4.05380e+04    3.72798e+03   -9.42867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94942e+04    3.39708e+05    9.20430e+05   -5.64723e+04   -7.06337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89660e+04   -5.68406e+06    1.12992e+06   -4.55415e+06    4.92130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.13005e+02    5.78396e+01    4.87947e-06


DD  step 37389999  vol min/aver 0.671  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       37390000    74780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17670e+04    6.07110e+04    4.01471e+04    3.67286e+03   -9.47094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92887e+04    3.39415e+05    9.16292e+05   -5.65191e+04   -7.06125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93661e+04   -5.68658e+06    1.12965e+06   -4.55693e+06    4.92255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.13358e+02    1.94598e+01    4.88871e-06


DD  step 37394999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       37395000    74790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20885e+04    6.05869e+04    4.02240e+04    3.67153e+03   -9.50272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92954e+04    3.40048e+05    9.15170e+05   -5.64145e+04   -7.06113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92103e+04   -5.68676e+06    1.13227e+06   -4.55448e+06    4.92384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10380e+02   -2.12569e+02   -6.12235e+01    4.96899e-06


DD  step 37399999  vol min/aver 0.664  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       37400000    74800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16157e+04    6.04755e+04    4.02781e+04    3.64993e+03   -9.56089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93897e+04    3.40119e+05    9.19433e+05   -5.64803e+04   -7.06421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93488e+04   -5.68594e+06    1.12949e+06   -4.55646e+06    4.92511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.13065e+02    5.85196e+01    4.91641e-06


DD  step 37404999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       37405000    74810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18003e+04    6.07312e+04    3.99915e+04    3.43494e+03   -9.22415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94957e+04    3.40767e+05    9.17151e+05   -5.64813e+04   -7.05949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93322e+04   -5.68249e+06    1.13389e+06   -4.54860e+06    4.92632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.13073e+02    1.82277e+01    4.89345e-06


DD  step 37409999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       37410000    74820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16157e+04    6.11022e+04    4.02384e+04    3.52997e+03   -9.40344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91870e+04    3.40273e+05    9.14088e+05   -5.63919e+04   -7.05534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93423e+04   -5.68176e+06    1.13229e+06   -4.54947e+06    4.92761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.12400e+02   -3.50886e+01    4.88901e-06


DD  step 37414999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       37415000    74830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18984e+04    6.07671e+04    3.99905e+04    3.59479e+03   -9.49332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92943e+04    3.39558e+05    9.15710e+05   -5.64824e+04   -7.05825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90317e+04   -5.68438e+06    1.12936e+06   -4.55502e+06    4.92886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.13081e+02    3.90881e+00    4.98466e-06


DD  step 37419999  vol min/aver 0.677  load imb.: force  3.9%  pme mesh/force 0.595
           Step           Time
       37420000    74840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18729e+04    6.03818e+04    4.06504e+04    3.70750e+03   -9.43013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93479e+04    3.40124e+05    9.16189e+05   -5.64380e+04   -7.05561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96260e+04   -5.67958e+06    1.13222e+06   -4.54736e+06    4.93011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.12747e+02    1.23746e+01    5.02295e-06


DD  step 37424999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       37425000    74850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20060e+04    6.05325e+04    4.05273e+04    3.75186e+03   -9.42389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94220e+04    3.39544e+05    9.17582e+05   -5.64689e+04   -7.06082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90020e+04   -5.68434e+06    1.13014e+06   -4.55420e+06    4.93140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.12979e+02    4.12637e+01    4.95383e-06


DD  step 37429999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       37430000    74860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21242e+04    6.08613e+04    4.04380e+04    3.52539e+03   -9.60449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93338e+04    3.39415e+05    9.16887e+05   -5.64577e+04   -7.05895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90780e+04   -5.68335e+06    1.13208e+06   -4.55127e+06    4.93269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.12895e+02   -2.11396e+01    4.91410e-06


DD  step 37434999  vol min/aver 0.663  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       37435000    74870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18683e+04    6.05957e+04    4.04692e+04    3.63667e+03   -9.56946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92588e+04    3.40363e+05    9.18352e+05   -5.64480e+04   -7.05972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95791e+04   -5.68162e+06    1.13104e+06   -4.55058e+06    4.93393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10041e+02   -2.12822e+02    4.44506e+01    4.93127e-06


DD  step 37439999  vol min/aver 0.656  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       37440000    74880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17616e+04    6.01163e+04    4.03833e+04    3.56908e+03   -9.42395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92488e+04    3.40361e+05    9.20078e+05   -5.65144e+04   -7.06796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91777e+04   -5.68920e+06    1.13262e+06   -4.55658e+06    4.93511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.13322e+02    5.31711e+01    4.89243e-06


DD  step 37444999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.587
           Step           Time
       37445000    74890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20338e+04    6.05302e+04    4.05078e+04    3.66017e+03   -9.51616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93638e+04    3.39443e+05    9.16808e+05   -5.63920e+04   -7.05970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91573e+04   -5.68411e+06    1.13124e+06   -4.55287e+06    4.93634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.12401e+02   -2.61248e+01    4.93420e-06


DD  step 37449999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.591
           Step           Time
       37450000    74900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18255e+04    6.07523e+04    4.05635e+04    3.59977e+03   -9.28852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93572e+04    3.39948e+05    9.15732e+05   -5.64740e+04   -7.05347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91299e+04   -5.67833e+06    1.13387e+06   -4.54445e+06    4.93767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.13018e+02    4.08445e+01    4.92917e-06


DD  step 37454999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.592
           Step           Time
       37455000    74910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15200e+04    6.13102e+04    4.04697e+04    3.59924e+03   -9.61914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95280e+04    3.39813e+05    9.19584e+05   -5.65449e+04   -7.06081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88959e+04   -5.68226e+06    1.13359e+06   -4.54866e+06    4.93892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10741e+02   -2.13553e+02    7.76403e+01    4.93707e-06


DD  step 37459999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       37460000    74920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21336e+04    6.14502e+04    4.04612e+04    3.58839e+03   -9.72030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92407e+04    3.39150e+05    9.15704e+05   -5.64638e+04   -7.05710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93717e+04   -5.68218e+06    1.13222e+06   -4.54997e+06    4.94023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.12941e+02   -3.94713e+01    4.88711e-06


DD  step 37464999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       37465000    74930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21851e+04    6.06081e+04    4.03390e+04    3.64205e+03   -9.55712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89670e+04    3.39565e+05    9.13859e+05   -5.63701e+04   -7.05405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93750e+04   -5.68144e+06    1.12933e+06   -4.55211e+06    4.94148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.12236e+02   -6.38447e+01    4.92795e-06


DD  step 37469999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       37470000    74940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21486e+04    6.14132e+04    4.03190e+04    3.62246e+03   -9.33970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92668e+04    3.39494e+05    9.14726e+05   -5.64191e+04   -7.05293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94040e+04   -5.67830e+06    1.13105e+06   -4.54725e+06    4.94281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.12604e+02    4.75381e+01    5.00787e-06


DD  step 37474999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       37475000    74950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    6.04403e+04    4.04033e+04    3.59576e+03   -9.34342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92879e+04    3.40279e+05    9.15651e+05   -5.64284e+04   -7.05811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87859e+04   -5.68360e+06    1.13205e+06   -4.55155e+06    4.94399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.12674e+02    2.06406e+00    4.84282e-06


DD  step 37479999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       37480000    74960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18689e+04    6.10737e+04    4.06229e+04    3.57197e+03   -9.42005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96262e+04    3.40298e+05    9.18748e+05   -5.64485e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94013e+04   -5.68216e+06    1.13178e+06   -4.55038e+06    4.94531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.12826e+02    5.94419e+01    4.93444e-06


DD  step 37484999  vol min/aver 0.658  load imb.: force  2.5%  pme mesh/force 0.590
           Step           Time
       37485000    74970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20609e+04    6.04178e+04    4.03853e+04    3.57865e+03   -9.28428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93571e+04    3.40511e+05    9.19846e+05   -5.64829e+04   -7.06807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93245e+04   -5.68836e+06    1.13250e+06   -4.55586e+06    4.94659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.13085e+02    1.68398e+01    4.90797e-06


DD  step 37489999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
       37490000    74980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19598e+04    6.10132e+04    4.07449e+04    3.59752e+03   -9.40764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91672e+04    3.40038e+05    9.16319e+05   -5.65184e+04   -7.06071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88089e+04   -5.68499e+06    1.13200e+06   -4.55299e+06    4.94785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.13352e+02    1.42398e+00    4.94068e-06


DD  step 37494999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.588
           Step           Time
       37495000    74990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18008e+04    6.11447e+04    4.05404e+04    3.67088e+03   -9.46814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92757e+04    3.40455e+05    9.12782e+05   -5.64738e+04   -7.05400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92933e+04   -5.68098e+06    1.13010e+06   -4.55088e+06    4.94915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.13016e+02   -4.82822e+01    4.87004e-06


DD  step 37499999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       37500000    75000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21052e+04    6.09232e+04    4.05991e+04    3.61535e+03   -9.57800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95122e+04    3.40767e+05    9.09028e+05   -5.64700e+04   -7.05257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89967e+04   -5.68307e+06    1.13232e+06   -4.55075e+06    4.95042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.12988e+02   -4.25921e+01    4.85251e-06


DD  step 37504999  vol min/aver 0.669  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       37505000    75010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20929e+04    6.07718e+04    4.03782e+04    3.64029e+03   -9.53117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93634e+04    3.39588e+05    9.12447e+05   -5.64897e+04   -7.05522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91766e+04   -5.68378e+06    1.12998e+06   -4.55380e+06    4.95173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.13136e+02   -4.89809e+01    4.91458e-06


DD  step 37509999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.592
           Step           Time
       37510000    75020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21052e+04    5.97109e+04    4.03652e+04    3.66142e+03   -9.37204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94136e+04    3.40507e+05    9.13884e+05   -5.63870e+04   -7.05792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90502e+04   -5.68498e+06    1.13078e+06   -4.55421e+06    4.95288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.12363e+02   -5.85281e+01    4.99784e-06


DD  step 37514999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       37515000    75030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16550e+04    6.05638e+04    4.02180e+04    3.71670e+03   -9.42314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93920e+04    3.39632e+05    9.16216e+05   -5.64106e+04   -7.05449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89880e+04   -5.67994e+06    1.12995e+06   -4.54999e+06    4.95415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.12541e+02    1.62322e+01    4.90540e-06


DD  step 37519999  vol min/aver 0.663  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       37520000    75040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19167e+04    6.08876e+04    4.01923e+04    3.58074e+03   -9.48172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91797e+04    3.38979e+05    9.15493e+05   -5.65057e+04   -7.06189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90376e+04   -5.68861e+06    1.13037e+06   -4.55824e+06    4.95549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.13257e+02   -2.69956e+01    4.87068e-06


DD  step 37524999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       37525000    75050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15754e+04    6.08903e+04    4.02943e+04    3.52293e+03   -9.46730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94323e+04    3.39345e+05    9.16814e+05   -5.64426e+04   -7.05806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93333e+04   -5.68277e+06    1.12926e+06   -4.55351e+06    4.95675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.12781e+02    1.35416e+01    4.86730e-06


DD  step 37529999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.593
           Step           Time
       37530000    75060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    6.09361e+04    4.06235e+04    3.77743e+03   -9.56213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93590e+04    3.39798e+05    9.14095e+05   -5.64135e+04   -7.05373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91220e+04   -5.68042e+06    1.13064e+06   -4.54978e+06    4.95804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.12562e+02   -1.52724e+01    4.95935e-06


DD  step 37534999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       37535000    75070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14218e+04    6.08957e+04    4.02441e+04    3.68857e+03   -9.57908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91547e+04    3.40513e+05    9.13360e+05   -5.64319e+04   -7.05800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90823e+04   -5.68565e+06    1.13196e+06   -4.55369e+06    4.95923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.12701e+02   -6.34966e+01    4.89285e-06


DD  step 37539999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       37540000    75080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20582e+04    6.08952e+04    4.05988e+04    3.79209e+03   -9.45429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92418e+04    3.39482e+05    9.16630e+05   -5.64061e+04   -7.05802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91781e+04   -5.68201e+06    1.12728e+06   -4.55472e+06    4.96061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.12506e+02   -3.41899e+01    4.85016e-06


DD  step 37544999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       37545000    75090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13609e+04    6.04130e+04    4.04025e+04    3.74682e+03   -9.59711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95260e+04    3.41153e+05    9.15772e+05   -5.65368e+04   -7.06199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88490e+04   -5.68690e+06    1.12794e+06   -4.55897e+06    4.96184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09191e+02   -2.13491e+02    2.39276e+01    4.89234e-06


DD  step 37549999  vol min/aver 0.670  load imb.: force  4.2%  pme mesh/force 0.596
           Step           Time
       37550000    75100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19282e+04    6.08526e+04    4.03074e+04    3.60152e+03   -9.32953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92660e+04    3.40103e+05    9.19299e+05   -5.64526e+04   -7.06347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93589e+04   -5.68454e+06    1.13276e+06   -4.55177e+06    4.96312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.12857e+02    2.50095e+01    4.83813e-06


DD  step 37554999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       37555000    75110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20022e+04    6.03657e+04    4.05640e+04    3.63584e+03   -9.61763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91085e+04    3.39427e+05    9.15586e+05   -5.64895e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90192e+04   -5.68570e+06    1.13161e+06   -4.55409e+06    4.96431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.13134e+02   -5.85516e+00    4.93028e-06

Writing checkpoint, step 37558250 at Mon Jan 16 06:34:29 2023



DD  step 37559999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       37560000    75120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19912e+04    6.03771e+04    3.99213e+04    3.71773e+03   -9.28186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91777e+04    3.39568e+05    9.17292e+05   -5.64496e+04   -7.06667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86694e+04   -5.69168e+06    1.13105e+06   -4.56064e+06    4.96555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.12834e+02   -4.67697e+01    4.94904e-06


DD  step 37564999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       37565000    75130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20028e+04    6.04069e+04    4.05045e+04    3.71550e+03   -9.29699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93243e+04    3.39388e+05    9.20485e+05   -5.65230e+04   -7.06598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91152e+04   -5.68686e+06    1.13034e+06   -4.55652e+06    4.96693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.13387e+02    2.54734e+01    4.98071e-06


DD  step 37569999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       37570000    75140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21187e+04    6.04553e+04    4.03573e+04    3.66672e+03   -9.53721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94348e+04    3.39394e+05    9.15398e+05   -5.64430e+04   -7.05357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94616e+04   -5.67926e+06    1.13213e+06   -4.54713e+06    4.96802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.12784e+02   -3.13206e+01    4.86040e-06


DD  step 37574999  vol min/aver 0.692  load imb.: force  3.9%  pme mesh/force 0.589
           Step           Time
       37575000    75150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24914e+04    6.10005e+04    4.02437e+04    3.63857e+03   -9.52276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93493e+04    3.39763e+05    9.22359e+05   -5.64864e+04   -7.06575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94640e+04   -5.68345e+06    1.13111e+06   -4.55234e+06    4.96939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.13111e+02    8.12547e+01    4.92300e-06


DD  step 37579999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       37580000    75160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21135e+04    6.11446e+04    4.05072e+04    3.71744e+03   -9.49276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96341e+04    3.39788e+05    9.14262e+05   -5.63922e+04   -7.05512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89884e+04   -5.68085e+06    1.13317e+06   -4.54768e+06    4.97069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.12402e+02   -1.70201e+01    4.91796e-06


DD  step 37584999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       37585000    75170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18563e+04    6.08434e+04    4.03854e+04    3.62727e+03   -9.42664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94392e+04    3.39326e+05    9.16616e+05   -5.64874e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88960e+04   -5.68380e+06    1.13410e+06   -4.54970e+06    4.97185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.13119e+02    1.40892e+01    4.89831e-06


DD  step 37589999  vol min/aver 0.677  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
       37590000    75180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20334e+04    6.08975e+04    4.04436e+04    3.70068e+03   -9.56467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93941e+04    3.40082e+05    9.14477e+05   -5.64799e+04   -7.05811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93437e+04   -5.68379e+06    1.13417e+06   -4.54961e+06    4.97312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10900e+02   -2.13062e+02   -1.46276e+01    4.87410e-06


DD  step 37594999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.590
           Step           Time
       37595000    75190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17240e+04    6.07229e+04    4.04437e+04    3.67016e+03   -9.40845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.88664e+04    3.39186e+05    9.17961e+05   -5.64789e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90105e+04   -5.68411e+06    1.12819e+06   -4.55592e+06    4.97437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.13055e+02   -3.58638e+00    4.88208e-06


DD  step 37599999  vol min/aver 0.685  load imb.: force  4.0%  pme mesh/force 0.592
           Step           Time
       37600000    75200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13657e+04    6.01025e+04    4.06933e+04    3.60648e+03   -9.39190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93349e+04    3.39929e+05    9.17544e+05   -5.64231e+04   -7.05928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94295e+04   -5.68309e+06    1.13175e+06   -4.55134e+06    4.97567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.12635e+02    2.17422e+01    4.93357e-06


DD  step 37604999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       37605000    75210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17328e+04    6.06695e+04    4.05586e+04    3.66131e+03   -9.37761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93362e+04    3.40013e+05    9.17523e+05   -5.64887e+04   -7.06258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92044e+04   -5.68574e+06    1.13412e+06   -4.55163e+06    4.97690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10885e+02   -2.13129e+02    1.99465e+01    4.81837e-06


DD  step 37609999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       37610000    75220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19410e+04    6.11423e+04    4.03322e+04    3.79838e+03   -9.51467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91488e+04    3.38645e+05    9.14006e+05   -5.64878e+04   -7.05544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92665e+04   -5.68316e+06    1.13090e+06   -4.55226e+06    4.97816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.13122e+02   -3.39462e+01    4.87439e-06


DD  step 37614999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.590
           Step           Time
       37615000    75230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17314e+04    6.14786e+04    4.03730e+04    3.66384e+03   -9.46997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92480e+04    3.38756e+05    9.14107e+05   -5.63662e+04   -7.05166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92898e+04   -5.67885e+06    1.13020e+06   -4.54865e+06    4.97945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.12206e+02   -2.09529e+01    4.99080e-06


DD  step 37619999  vol min/aver 0.709  load imb.: force  3.8%  pme mesh/force 0.601
           Step           Time
       37620000    75240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16783e+04    6.17496e+04    4.05022e+04    3.65554e+03   -9.42013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93452e+04    3.38620e+05    9.13399e+05   -5.63640e+04   -7.05400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96262e+04   -5.68121e+06    1.13311e+06   -4.54810e+06    4.98078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.12190e+02   -6.47197e+01    4.92604e-06


DD  step 37624999  vol min/aver 0.673  load imb.: force  3.6%  pme mesh/force 0.591
           Step           Time
       37625000    75250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20228e+04    6.07281e+04    4.03888e+04    3.56568e+03   -9.50947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95629e+04    3.39385e+05    9.16140e+05   -5.64999e+04   -7.06065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92074e+04   -5.68565e+06    1.13302e+06   -4.55263e+06    4.98200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.13213e+02    1.42358e+01    4.86937e-06


DD  step 37629999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       37630000    75260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19861e+04    6.10974e+04    4.02195e+04    3.64165e+03   -9.38025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90164e+04    3.40098e+05    9.18543e+05   -5.64889e+04   -7.05758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88475e+04   -5.67999e+06    1.13067e+06   -4.54932e+06    4.98322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.13130e+02    3.01563e+01    4.92222e-06


DD  step 37634999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.594
           Step           Time
       37635000    75270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22388e+04    6.08353e+04    4.05262e+04    3.63517e+03   -9.60123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91586e+04    3.39087e+05    9.09729e+05   -5.64430e+04   -7.05248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90686e+04   -5.68425e+06    1.13007e+06   -4.55418e+06    4.98452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.12785e+02   -9.62222e+01    4.89515e-06


DD  step 37639999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       37640000    75280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16017e+04    6.08431e+04    4.05194e+04    3.72700e+03   -9.50900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91065e+04    3.39378e+05    9.16312e+05   -5.65004e+04   -7.05888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90819e+04   -5.68432e+06    1.12959e+06   -4.55472e+06    4.98578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.13217e+02   -1.00922e-01    4.80943e-06


DD  step 37644999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       37645000    75290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24004e+04    6.06021e+04    3.99089e+04    3.72113e+03   -9.45225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92220e+04    3.39330e+05    9.15091e+05   -5.64839e+04   -7.05623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93268e+04   -5.68257e+06    1.13447e+06   -4.54810e+06    4.98702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.13093e+02   -3.45916e+01    4.93701e-06


DD  step 37649999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       37650000    75300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21791e+04    6.02837e+04    4.01528e+04    3.68561e+03   -9.48947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90996e+04    3.39277e+05    9.15160e+05   -5.64998e+04   -7.05720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90376e+04   -5.68431e+06    1.13227e+06   -4.55205e+06    4.98827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.13212e+02   -2.13998e+01    4.89668e-06


DD  step 37654999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       37655000    75310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16718e+04    6.09723e+04    4.01114e+04    3.61542e+03   -9.57463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91908e+04    3.39684e+05    9.18344e+05   -5.64446e+04   -7.06095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89675e+04   -5.68441e+06    1.13234e+06   -4.55208e+06    4.98950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.12796e+02   -1.00210e+01    4.96697e-06


DD  step 37659999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       37660000    75320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20489e+04    6.13671e+04    4.03652e+04    3.86760e+03   -9.59285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91726e+04    3.39391e+05    9.12752e+05   -5.65397e+04   -7.05546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91233e+04   -5.68351e+06    1.13168e+06   -4.55183e+06    4.99084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.13513e+02   -4.48857e+01    4.89166e-06


DD  step 37664999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       37665000    75330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15672e+04    6.11907e+04    4.02636e+04    3.65346e+03   -9.56463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92368e+04    3.39283e+05    9.14490e+05   -5.64598e+04   -7.05660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88844e+04   -5.68405e+06    1.13144e+06   -4.55261e+06    4.99208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.12910e+02   -3.80659e+00    4.79027e-06


DD  step 37669999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.632
           Step           Time
       37670000    75340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20834e+04    6.15487e+04    4.02186e+04    3.64133e+03   -9.55745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94250e+04    3.40071e+05    9.17241e+05   -5.64126e+04   -7.05670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92783e+04   -5.67916e+06    1.13368e+06   -4.54548e+06    4.99343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.12555e+02    4.88168e+01    4.91103e-06


DD  step 37674999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       37675000    75350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20780e+04    6.03639e+04    4.03093e+04    3.66475e+03   -9.40827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93073e+04    3.39979e+05    9.16349e+05   -5.64964e+04   -7.06156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93263e+04   -5.68608e+06    1.13174e+06   -4.55434e+06    4.99468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.13186e+02   -1.20849e+01    4.83949e-06


DD  step 37679999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       37680000    75360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24919e+04    6.01677e+04    4.01241e+04    3.71875e+03   -9.36259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91291e+04    3.39718e+05    9.10586e+05   -5.64009e+04   -7.05030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93202e+04   -5.68081e+06    1.13013e+06   -4.55068e+06    4.99588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.12468e+02   -1.21409e+02    4.87127e-06


DD  step 37684999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.567
           Step           Time
       37685000    75370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16911e+04    6.05479e+04    4.05332e+04    3.63953e+03   -9.37293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94982e+04    3.39502e+05    9.20475e+05   -5.64753e+04   -7.06629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90042e+04   -5.68725e+06    1.13140e+06   -4.55585e+06    4.99716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.13027e+02    6.25110e+01    4.82360e-06


DD  step 37689999  vol min/aver 0.671  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       37690000    75380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21955e+04    6.07123e+04    4.02171e+04    3.71744e+03   -9.35859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91115e+04    3.39760e+05    9.19073e+05   -5.64761e+04   -7.06389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92285e+04   -5.68571e+06    1.13130e+06   -4.55441e+06    4.99850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.13033e+02    4.16742e+00    4.83600e-06


DD  step 37694999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       37695000    75390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18806e+04    6.07389e+04    4.05550e+04    3.50451e+03   -9.79737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92870e+04    3.39930e+05    9.13590e+05   -5.64609e+04   -7.05679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93016e+04   -5.68426e+06    1.13037e+06   -4.55389e+06    4.99979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.12919e+02   -5.10564e+01    4.87215e-06


DD  step 37699999  vol min/aver 0.639  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       37700000    75400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22567e+04    6.07022e+04    4.02357e+04    3.71164e+03   -9.49760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93668e+04    3.39555e+05    9.11015e+05   -5.64448e+04   -7.05505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92887e+04   -5.68486e+06    1.13544e+06   -4.54941e+06    5.00101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11248e+02   -2.12798e+02   -7.38958e+01    4.90166e-06


DD  step 37704999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.587
           Step           Time
       37705000    75410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22689e+04    6.00428e+04    4.03033e+04    3.66751e+03   -9.41689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93045e+04    3.39461e+05    9.14963e+05   -5.64836e+04   -7.05832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90300e+04   -5.68518e+06    1.12896e+06   -4.55622e+06    5.00231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.13090e+02   -3.47029e+01    4.86039e-06


DD  step 37709999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       37710000    75420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18853e+04    6.05556e+04    4.06922e+04    3.69059e+03   -9.55523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91988e+04    3.39733e+05    9.20600e+05   -5.64543e+04   -7.06181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93525e+04   -5.68211e+06    1.13194e+06   -4.55017e+06    5.00347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.12869e+02    6.08247e+01    4.83241e-06


DD  step 37714999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       37715000    75430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16140e+04    6.00697e+04    4.04234e+04    3.61795e+03   -9.45337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93028e+04    3.40271e+05    9.16588e+05   -5.64332e+04   -7.05943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94722e+04   -5.68396e+06    1.12839e+06   -4.55557e+06    5.00479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.12711e+02    3.19798e+01    4.89996e-06


DD  step 37719999  vol min/aver 0.671  load imb.: force  4.1%  pme mesh/force 0.593
           Step           Time
       37720000    75440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23953e+04    6.04812e+04    4.04149e+04    3.52718e+03   -9.51738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94564e+04    3.40114e+05    9.15225e+05   -5.64624e+04   -7.05843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91560e+04   -5.68364e+06    1.12922e+06   -4.55442e+06    5.00611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.12930e+02   -3.64175e+01    4.90455e-06


DD  step 37724999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       37725000    75450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16369e+04    6.03530e+04    4.04407e+04    3.65283e+03   -9.37564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92648e+04    3.40505e+05    9.17510e+05   -5.64621e+04   -7.06100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95431e+04   -5.68394e+06    1.12855e+06   -4.55538e+06    5.00734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.12928e+02   -1.03190e+01    4.92148e-06


DD  step 37729999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       37730000    75460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20269e+04    6.04779e+04    4.00709e+04    3.76444e+03   -9.44056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92341e+04    3.39509e+05    9.16032e+05   -5.64181e+04   -7.05744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93121e+04   -5.68287e+06    1.13236e+06   -4.55050e+06    5.00861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.12597e+02   -2.74995e+01    4.87253e-06

Writing checkpoint, step 37734150 at Mon Jan 16 06:49:29 2023



DD  step 37734999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.587
           Step           Time
       37735000    75470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20114e+04    6.07501e+04    4.02957e+04    3.84448e+03   -9.27979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92560e+04    3.37986e+05    9.10561e+05   -5.64727e+04   -7.04986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92397e+04   -5.68167e+06    1.12959e+06   -4.55208e+06    5.00989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.13008e+02   -7.63451e+01    4.94811e-06


DD  step 37739999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       37740000    75480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21282e+04    6.13466e+04    4.00548e+04    3.65007e+03   -9.44059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91276e+04    3.40057e+05    9.17011e+05   -5.64754e+04   -7.05880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94911e+04   -5.68185e+06    1.13420e+06   -4.54765e+06    5.01118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10908e+02   -2.13029e+02    3.29455e+01    4.91795e-06


DD  step 37744999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       37745000    75490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19018e+04    6.08981e+04    4.00605e+04    3.75779e+03   -9.38367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95081e+04    3.39995e+05    9.15649e+05   -5.64753e+04   -7.05673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91256e+04   -5.68169e+06    1.13157e+06   -4.55012e+06    5.01237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.13027e+02    9.60219e+00    4.97994e-06


DD  step 37749999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.585
           Step           Time
       37750000    75500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21083e+04    5.98702e+04    4.02456e+04    3.57620e+03   -9.46483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95238e+04    3.40305e+05    9.21664e+05   -5.65382e+04   -7.06904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90663e+04   -5.68869e+06    1.13207e+06   -4.55661e+06    5.01367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.13502e+02    7.28340e+01    4.92001e-06


DD  step 37754999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       37755000    75510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20494e+04    6.06182e+04    4.04798e+04    3.71983e+03   -9.35197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93965e+04    3.39274e+05    9.19883e+05   -5.65153e+04   -7.06261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96108e+04   -5.68345e+06    1.13277e+06   -4.55068e+06    5.01499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.13329e+02    8.16022e+01    4.91018e-06


DD  step 37759999  vol min/aver 0.644  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       37760000    75520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19226e+04    6.06134e+04    4.03425e+04    3.68058e+03   -9.60803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93612e+04    3.39832e+05    9.13566e+05   -5.63974e+04   -7.05170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93123e+04   -5.67908e+06    1.12795e+06   -4.55112e+06    5.01632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.12441e+02   -3.35015e+01    4.87157e-06


DD  step 37764999  vol min/aver 0.666  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       37765000    75530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19723e+04    6.03866e+04    4.04616e+04    3.64258e+03   -9.52805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92961e+04    3.39555e+05    9.18553e+05   -5.65115e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92388e+04   -5.68445e+06    1.12914e+06   -4.55531e+06    5.01758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.13301e+02    1.89320e+01    4.84197e-06


DD  step 37769999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       37770000    75540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16396e+04    6.05835e+04    4.01878e+04    3.77355e+03   -9.44555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93455e+04    3.40557e+05    9.17531e+05   -5.63608e+04   -7.05894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96372e+04   -5.68149e+06    1.13073e+06   -4.55076e+06    5.01878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.12165e+02   -1.19202e+01    4.93086e-06


DD  step 37774999  vol min/aver 0.670  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       37775000    75550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18822e+04    6.12750e+04    4.02762e+04    3.51314e+03   -9.36192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93858e+04    3.40222e+05    9.14687e+05   -5.64628e+04   -7.05848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93811e+04   -5.68368e+06    1.13154e+06   -4.55214e+06    5.02010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.12933e+02   -1.28753e+01    4.86607e-06


DD  step 37779999  vol min/aver 0.657  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       37780000    75560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23041e+04    6.07939e+04    4.02503e+04    3.76882e+03   -9.51152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94616e+04    3.40100e+05    9.18358e+05   -5.65195e+04   -7.05687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94078e+04   -5.67845e+06    1.13304e+06   -4.54541e+06    5.02138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.13361e+02    5.63637e+01    4.99081e-06


DD  step 37784999  vol min/aver 0.669  load imb.: force 24.3%  pme mesh/force 0.740
           Step           Time
       37785000    75570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21987e+04    6.06212e+04    4.05320e+04    3.52937e+03   -9.47622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95234e+04    3.39052e+05    9.15588e+05   -5.64527e+04   -7.05507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94839e+04   -5.68047e+06    1.13263e+06   -4.54784e+06    5.02264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.12858e+02   -1.14317e+01    4.93969e-06


DD  step 37789999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.597
           Step           Time
       37790000    75580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18263e+04    6.08142e+04    4.00898e+04    3.64290e+03   -9.38992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92748e+04    3.39684e+05    9.14493e+05   -5.65096e+04   -7.05559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91393e+04   -5.68252e+06    1.12885e+06   -4.55368e+06    5.02396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.13286e+02   -2.59630e+00    4.95353e-06


DD  step 37794999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       37795000    75590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19845e+04    6.10731e+04    4.02946e+04    3.66141e+03   -9.27519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93219e+04    3.39958e+05    9.15630e+05   -5.64386e+04   -7.05859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90623e+04   -5.68331e+06    1.13345e+06   -4.54987e+06    5.02523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10701e+02   -2.12752e+02   -2.54491e+01    4.92266e-06


DD  step 37799999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       37800000    75600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18356e+04    6.04307e+04    4.01296e+04    3.77287e+03   -9.37655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94246e+04    3.39459e+05    9.19195e+05   -5.64797e+04   -7.06153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92793e+04   -5.68386e+06    1.13205e+06   -4.55181e+06    5.02650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.13061e+02    5.67061e+01    4.88662e-06


DD  step 37804999  vol min/aver 0.679  load imb.: force  4.0%  pme mesh/force 0.595
           Step           Time
       37805000    75610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21685e+04    6.02736e+04    4.01626e+04    3.78052e+03   -9.32954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92403e+04    3.39322e+05    9.17906e+05   -5.64758e+04   -7.06081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92692e+04   -5.68450e+06    1.13219e+06   -4.55230e+06    5.02774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.13031e+02   -1.72297e+01    4.96778e-06


DD  step 37809999  vol min/aver 0.678  load imb.: force  3.2%  pme mesh/force 0.565
           Step           Time
       37810000    75620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18580e+04    6.03761e+04    4.01539e+04    3.51722e+03   -9.32854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92041e+04    3.39942e+05    9.16310e+05   -5.64803e+04   -7.06099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89962e+04   -5.68644e+06    1.13275e+06   -4.55369e+06    5.02893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.13065e+02    1.63520e+01    4.91643e-06


DD  step 37814999  vol min/aver 0.696  load imb.: force  3.9%  pme mesh/force 0.635
           Step           Time
       37815000    75630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16234e+04    6.09669e+04    4.03535e+04    3.57399e+03   -9.46106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96632e+04    3.38857e+05    9.14985e+05   -5.65408e+04   -7.05790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89727e+04   -5.68491e+06    1.12854e+06   -4.55637e+06    5.03034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.13521e+02    4.36074e+01    4.84662e-06


DD  step 37819999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.595
           Step           Time
       37820000    75640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20703e+04    6.11594e+04    4.01404e+04    3.61168e+03   -9.36827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91512e+04    3.39366e+05    9.20407e+05   -5.64904e+04   -7.06654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93572e+04   -5.68713e+06    1.12953e+06   -4.55760e+06    5.03165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.13141e+02    3.26656e+01    4.87370e-06


DD  step 37824999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       37825000    75650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15906e+04    6.08031e+04    4.03925e+04    3.75284e+03   -9.60666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93835e+04    3.39537e+05    9.18102e+05   -5.65526e+04   -7.06425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91530e+04   -5.68770e+06    1.13068e+06   -4.55702e+06    5.03279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.13610e+02    6.91246e+01    4.88677e-06


DD  step 37829999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.591
           Step           Time
       37830000    75660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18836e+04    6.14550e+04    4.03083e+04    3.62902e+03   -9.38710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92315e+04    3.39133e+05    9.15016e+05   -5.63821e+04   -7.05746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90034e+04   -5.68357e+06    1.13338e+06   -4.55019e+06    5.03405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.12326e+02   -3.13571e+01    4.90880e-06


DD  step 37834999  vol min/aver 0.669  load imb.: force  2.3%  pme mesh/force 0.602
           Step           Time
       37835000    75670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20097e+04    6.06622e+04    3.98479e+04    3.63149e+03   -9.33316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91681e+04    3.39073e+05    9.16631e+05   -5.64697e+04   -7.06023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93311e+04   -5.68568e+06    1.12799e+06   -4.55769e+06    5.03543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.12985e+02   -2.01168e+01    5.00352e-06


DD  step 37839999  vol min/aver 0.663  load imb.: force  3.2%  pme mesh/force 0.593
           Step           Time
       37840000    75680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18172e+04    6.08880e+04    4.00610e+04    3.72038e+03   -9.30835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95665e+04    3.39224e+05    9.20542e+05   -5.64230e+04   -7.06347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90246e+04   -5.68435e+06    1.13192e+06   -4.55243e+06    5.03662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.12633e+02    5.53450e+01    4.87930e-06


DD  step 37844999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       37845000    75690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15354e+04    6.07502e+04    4.00355e+04    3.71226e+03   -9.43777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92516e+04    3.39672e+05    9.18063e+05   -5.64549e+04   -7.06285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91857e+04   -5.68653e+06    1.13423e+06   -4.55230e+06    5.03784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.12874e+02    1.67326e+01    4.95943e-06


DD  step 37849999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       37850000    75700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22508e+04    6.00745e+04    4.03649e+04    3.67748e+03   -9.48693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93375e+04    3.40057e+05    9.17796e+05   -5.64843e+04   -7.06232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92238e+04   -5.68551e+06    1.13157e+06   -4.55394e+06    5.03917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.13096e+02    1.15623e+01    5.00125e-06


DD  step 37854999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       37855000    75710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17786e+04    5.97767e+04    3.99702e+04    3.51409e+03   -9.22429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95316e+04    3.39651e+05    9.17939e+05   -5.64808e+04   -7.06077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92659e+04   -5.68504e+06    1.12921e+06   -4.55584e+06    5.04039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.13069e+02    4.96653e+01    4.87984e-06


DD  step 37859999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.568
           Step           Time
       37860000    75720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16794e+04    6.07926e+04    4.04248e+04    3.68671e+03   -9.39340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93889e+04    3.39426e+05    9.18353e+05   -5.64345e+04   -7.06170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90392e+04   -5.68473e+06    1.13178e+06   -4.55296e+06    5.04160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.12721e+02   -5.97031e+00    4.98191e-06


DD  step 37864999  vol min/aver 0.674  load imb.: force  4.4%  pme mesh/force 0.606
           Step           Time
       37865000    75730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19153e+04    6.09225e+04    4.01554e+04    3.69360e+03   -9.36169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94348e+04    3.39461e+05    9.17478e+05   -5.64968e+04   -7.05964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94698e+04   -5.68297e+06    1.12781e+06   -4.55515e+06    5.04294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.13189e+02    1.87108e+01    4.92751e-06


DD  step 37869999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       37870000    75740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20479e+04    6.09001e+04    4.06448e+04    3.71637e+03   -9.42735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91506e+04    3.39267e+05    9.13244e+05   -5.65284e+04   -7.05416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92997e+04   -5.68184e+06    1.13108e+06   -4.55077e+06    5.04411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.13428e+02   -1.88419e+01    4.84998e-06


DD  step 37874999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       37875000    75750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19134e+04    6.14923e+04    4.03806e+04    3.60230e+03   -9.45585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91555e+04    3.38785e+05    9.17642e+05   -5.65602e+04   -7.05775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88748e+04   -5.68192e+06    1.13390e+06   -4.54802e+06    5.04535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.13668e+02    5.32033e+01    4.94782e-06


DD  step 37879999  vol min/aver 0.664  load imb.: force  3.7%  pme mesh/force 0.599
           Step           Time
       37880000    75760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19015e+04    6.06273e+04    4.02806e+04    3.55976e+03   -9.22111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92731e+04    3.39524e+05    9.14528e+05   -5.64201e+04   -7.05309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90492e+04   -5.67998e+06    1.13432e+06   -4.54566e+06    5.04660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.12612e+02   -3.70473e+00    4.87490e-06


DD  step 37884999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.562
           Step           Time
       37885000    75770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21409e+04    6.05437e+04    4.01059e+04    3.63672e+03   -9.28355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93034e+04    3.39534e+05    9.19326e+05   -5.64505e+04   -7.06630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92152e+04   -5.68823e+06    1.12944e+06   -4.55879e+06    5.04799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.12841e+02    9.00476e+00    4.84515e-06


DD  step 37889999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       37890000    75780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24334e+04    6.11089e+04    4.04191e+04    3.61336e+03   -9.21082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94802e+04    3.37622e+05    9.13554e+05   -5.64081e+04   -7.05280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91284e+04   -5.68106e+06    1.13419e+06   -4.54687e+06    5.04918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10906e+02   -2.12522e+02   -8.16575e+01    4.96318e-06


DD  step 37894999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       37895000    75790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19552e+04    6.08604e+04    4.04221e+04    3.68987e+03   -9.24488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92009e+04    3.39027e+05    9.15693e+05   -5.65355e+04   -7.06015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94749e+04   -5.68561e+06    1.13742e+06   -4.54819e+06    5.05042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.13481e+02   -1.21903e+01    4.87826e-06


DD  step 37899999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.592
           Step           Time
       37900000    75800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19658e+04    6.09331e+04    4.04345e+04    3.66325e+03   -9.51831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92503e+04    3.39895e+05    9.14130e+05   -5.65073e+04   -7.05385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93344e+04   -5.68027e+06    1.12938e+06   -4.55089e+06    5.05177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.13268e+02    2.17447e+01    4.88949e-06


DD  step 37904999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.599
           Step           Time
       37905000    75810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15387e+04    6.08446e+04    4.02232e+04    3.76802e+03   -9.18942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93281e+04    3.39893e+05    9.20990e+05   -5.65426e+04   -7.06832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89878e+04   -5.68848e+06    1.12811e+06   -4.56037e+06    5.05307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.13535e+02    9.32494e+01    4.85803e-06


DD  step 37909999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       37910000    75820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21542e+04    6.07776e+04    4.05475e+04    3.43085e+03   -9.35697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92789e+04    3.38720e+05    9.16622e+05   -5.65483e+04   -7.06392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94604e+04   -5.68884e+06    1.12882e+06   -4.56002e+06    5.05434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.13578e+02    6.19913e+00    4.82599e-06

Writing checkpoint, step 37910550 at Mon Jan 16 07:04:29 2023



DD  step 37914999  vol min/aver 0.673  load imb.: force  5.8%  pme mesh/force 0.609
           Step           Time
       37915000    75830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17277e+04    6.06622e+04    4.01411e+04    3.87030e+03   -9.36674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93228e+04    3.38831e+05    9.16736e+05   -5.64534e+04   -7.05739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92569e+04   -5.68266e+06    1.13023e+06   -4.55243e+06    5.05556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.12862e+02    7.53445e+00    4.90380e-06


DD  step 37919999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       37920000    75840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19458e+04    6.11039e+04    4.03270e+04    3.64178e+03   -9.50272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91427e+04    3.39435e+05    9.22085e+05   -5.64596e+04   -7.06855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90859e+04   -5.68774e+06    1.13174e+06   -4.55600e+06    5.05688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.12909e+02    2.27315e+01    4.91578e-06


DD  step 37924999  vol min/aver 0.713  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
       37925000    75850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21886e+04    6.08081e+04    4.08148e+04    3.58064e+03   -9.55810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94000e+04    3.38445e+05    9.18637e+05   -5.65551e+04   -7.06296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91615e+04   -5.68604e+06    1.13102e+06   -4.55502e+06    5.05816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.13629e+02    4.43900e+01    4.91278e-06


DD  step 37929999  vol min/aver 0.702  load imb.: force  3.8%  pme mesh/force 0.595
           Step           Time
       37930000    75860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17847e+04    6.05060e+04    4.05187e+04    3.77306e+03   -9.50683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92246e+04    3.39320e+05    9.11988e+05   -5.64744e+04   -7.05868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90704e+04   -5.68847e+06    1.13127e+06   -4.55720e+06    5.05932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.13021e+02   -4.64080e+01    4.96014e-06


DD  step 37934999  vol min/aver 0.696  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       37935000    75870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23058e+04    6.07960e+04    4.03922e+04    3.66040e+03   -9.29916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93500e+04    3.39598e+05    9.13163e+05   -5.64429e+04   -7.05600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89800e+04   -5.68350e+06    1.13326e+06   -4.55024e+06    5.06068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.12784e+02   -4.16906e+01    4.88095e-06


DD  step 37939999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       37940000    75880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13634e+04    6.14144e+04    4.06814e+04    3.45842e+03   -9.50364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92895e+04    3.38797e+05    9.20630e+05   -5.64522e+04   -7.06370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94883e+04   -5.68453e+06    1.13169e+06   -4.55283e+06    5.06186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.12854e+02    5.75069e+01    4.83061e-06


DD  step 37944999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       37945000    75890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19651e+04    6.12329e+04    3.98783e+04    3.61428e+03   -9.47141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93651e+04    3.39570e+05    9.14932e+05   -5.64541e+04   -7.05722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90574e+04   -5.68353e+06    1.13158e+06   -4.55195e+06    5.06320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.12868e+02   -3.40186e+01    4.85260e-06


DD  step 37949999  vol min/aver 0.677  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       37950000    75900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17451e+04    6.12291e+04    4.02104e+04    3.74631e+03   -9.44865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92870e+04    3.38591e+05    9.16318e+05   -5.64643e+04   -7.05732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92716e+04   -5.68284e+06    1.13072e+06   -4.55211e+06    5.06443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.12945e+02    6.11682e+00    4.97009e-06


DD  step 37954999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       37955000    75910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21351e+04    5.98117e+04    4.04619e+04    3.63987e+03   -9.46633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92387e+04    3.38994e+05    9.17602e+05   -5.64199e+04   -7.05935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90122e+04   -5.68434e+06    1.12864e+06   -4.55570e+06    5.06572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.12610e+02    9.53397e+00    4.82982e-06


DD  step 37959999  vol min/aver 0.664  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       37960000    75920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16926e+04    6.10374e+04    4.04531e+04    3.65261e+03   -9.49540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93164e+04    3.39188e+05    9.17898e+05   -5.64653e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94527e+04   -5.68445e+06    1.13029e+06   -4.55416e+06    5.06692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.12952e+02    5.23206e+00    4.82936e-06


DD  step 37964999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
       37965000    75930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19396e+04    6.04942e+04    4.04535e+04    3.76708e+03   -9.49992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91971e+04    3.39525e+05    9.13998e+05   -5.64007e+04   -7.05117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91099e+04   -5.67858e+06    1.12776e+06   -4.55082e+06    5.06825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09142e+02   -2.12466e+02   -4.71089e+01    4.88557e-06


DD  step 37969999  vol min/aver 0.658  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       37970000    75940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19832e+04    6.06023e+04    4.02724e+04    3.65363e+03   -9.61164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93958e+04    3.39562e+05    9.14936e+05   -5.64784e+04   -7.05878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92134e+04   -5.68526e+06    1.13226e+06   -4.55300e+06    5.06949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.13051e+02   -3.52846e+00    4.92312e-06


DD  step 37974999  vol min/aver 0.663  load imb.: force  3.9%  pme mesh/force 0.569
           Step           Time
       37975000    75950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.06972e+04    4.00728e+04    3.48428e+03   -9.38709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94706e+04    3.39780e+05    9.16420e+05   -5.65028e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89819e+04   -5.68291e+06    1.13352e+06   -4.54939e+06    5.07075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.13235e+02    4.33693e+01    4.93442e-06


DD  step 37979999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.581
           Step           Time
       37980000    75960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17989e+04    6.08159e+04    4.03542e+04    3.70791e+03   -9.59005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93947e+04    3.37877e+05    9.16597e+05   -5.64432e+04   -7.05674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92173e+04   -5.68301e+06    1.12971e+06   -4.55330e+06    5.07199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.12786e+02    2.64507e+00    4.91117e-06


DD  step 37984999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.578
           Step           Time
       37985000    75970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19893e+04    6.15053e+04    4.02904e+04    3.62710e+03   -9.43728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92889e+04    3.38714e+05    9.14738e+05   -5.64536e+04   -7.05572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93502e+04   -5.68210e+06    1.13147e+06   -4.55064e+06    5.07338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.12864e+02   -3.44428e+01    4.82454e-06


DD  step 37989999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       37990000    75980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22433e+04    6.08948e+04    4.01849e+04    3.59053e+03   -9.38012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92835e+04    3.39579e+05    9.15082e+05   -5.64715e+04   -7.05473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91171e+04   -5.68060e+06    1.12734e+06   -4.55326e+06    5.07462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09026e+02   -2.12999e+02   -2.45061e+01    4.87373e-06


DD  step 37994999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       37995000    75990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17326e+04    6.11547e+04    4.04381e+04    3.50445e+03   -9.32108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92308e+04    3.39252e+05    9.18356e+05   -5.64726e+04   -7.06195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92496e+04   -5.68483e+06    1.13298e+06   -4.55184e+06    5.07581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.13008e+02    4.79284e+01    4.82556e-06


DD  step 37999999  vol min/aver 0.678  load imb.: force  3.9%  pme mesh/force 0.591
           Step           Time
       38000000    76000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17685e+04    6.06372e+04    4.05252e+04    3.66774e+03   -9.70809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92846e+04    3.39189e+05    9.19540e+05   -5.64191e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87817e+04   -5.68392e+06    1.13271e+06   -4.55121e+06    5.07711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.12604e+02    2.37789e+01    4.88889e-06


DD  step 38004999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.586
           Step           Time
       38005000    76010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15919e+04    6.08081e+04    4.04753e+04    3.60080e+03   -9.54300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93372e+04    3.39006e+05    9.17338e+05   -5.64735e+04   -7.06368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92134e+04   -5.68833e+06    1.13178e+06   -4.55654e+06    5.07839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.13014e+02   -1.76930e+01    4.83873e-06


DD  step 38009999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       38010000    76020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21199e+04    6.10086e+04    4.04522e+04    3.63764e+03   -9.39996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93296e+04    3.37636e+05    9.18001e+05   -5.64567e+04   -7.05869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91925e+04   -5.68317e+06    1.13485e+06   -4.54832e+06    5.07969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11085e+02   -2.12887e+02    4.35998e+01    4.89655e-06


DD  step 38014999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       38015000    76030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20828e+04    6.09459e+04    4.04571e+04    3.63278e+03   -9.67665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92879e+04    3.39230e+05    9.18102e+05   -5.65303e+04   -7.06155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91742e+04   -5.68484e+06    1.12796e+06   -4.55688e+06    5.08102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.13442e+02    4.82722e+01    4.90031e-06


DD  step 38019999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.613
           Step           Time
       38020000    76040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20591e+04    6.11066e+04    4.05411e+04    3.59044e+03   -9.50644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92280e+04    3.39299e+05    9.14316e+05   -5.63880e+04   -7.05350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93017e+04   -5.67995e+06    1.13046e+06   -4.54950e+06    5.08227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.12370e+02   -4.03869e+01    4.89320e-06


DD  step 38024999  vol min/aver 0.672  load imb.: force  4.0%  pme mesh/force 0.583
           Step           Time
       38025000    76050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17121e+04    6.08120e+04    4.02826e+04    3.70084e+03   -9.41921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90504e+04    3.39123e+05    9.13558e+05   -5.64750e+04   -7.05824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94169e+04   -5.68648e+06    1.13056e+06   -4.55592e+06    5.08353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.13025e+02   -4.62198e+01    4.84912e-06


DD  step 38029999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       38030000    76060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18157e+04    6.10777e+04    4.01303e+04    3.61362e+03   -9.42689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91989e+04    3.39588e+05    9.16557e+05   -5.65113e+04   -7.05884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92464e+04   -5.68356e+06    1.13052e+06   -4.55304e+06    5.08477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.13299e+02    1.51500e+01    4.85275e-06


DD  step 38034999  vol min/aver 0.700  load imb.: force  3.5%  pme mesh/force 0.604
           Step           Time
       38035000    76070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20641e+04    6.03985e+04    4.05231e+04    3.60130e+03   -9.50912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93059e+04    3.38817e+05    9.17076e+05   -5.64819e+04   -7.05681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91404e+04   -5.68187e+06    1.13214e+06   -4.54973e+06    5.08596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.13078e+02    1.35148e+01    4.81750e-06


DD  step 38039999  vol min/aver 0.681  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       38040000    76080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17609e+04    6.11412e+04    4.04809e+04    3.70656e+03   -9.49099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95082e+04    3.39330e+05    9.20746e+05   -5.64993e+04   -7.06182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91728e+04   -5.68197e+06    1.13150e+06   -4.55046e+06    5.08723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.13209e+02    6.17934e+01    4.82251e-06


DD  step 38044999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       38045000    76090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13975e+04    6.08737e+04    3.98424e+04    3.70324e+03   -9.41297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94010e+04    3.39592e+05    9.16988e+05   -5.64864e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94199e+04   -5.68450e+06    1.12802e+06   -4.55648e+06    5.08859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.13111e+02    2.25901e+01    4.82976e-06


DD  step 38049999  vol min/aver 0.657  load imb.: force  2.1%  pme mesh/force 0.576
           Step           Time
       38050000    76100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15508e+04    6.09183e+04    4.01511e+04    3.71351e+03   -9.36619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92073e+04    3.39423e+05    9.19025e+05   -5.64332e+04   -7.05785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94190e+04   -5.68024e+06    1.13008e+06   -4.55016e+06    5.08988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.12710e+02    1.18935e+01    4.85106e-06


DD  step 38054999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       38055000    76110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19619e+04    6.08115e+04    4.04792e+04    3.56139e+03   -9.36170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92035e+04    3.38962e+05    9.16753e+05   -5.64310e+04   -7.05660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91252e+04   -5.68154e+06    1.13126e+06   -4.55027e+06    5.09110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.12694e+02    3.26301e+01    4.81969e-06


DD  step 38059999  vol min/aver 0.684  load imb.: force  3.4%  pme mesh/force 0.593
           Step           Time
       38060000    76120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14856e+04    6.09018e+04    4.02074e+04    3.68143e+03   -9.33222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92581e+04    3.39037e+05    9.19712e+05   -5.64476e+04   -7.06038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89808e+04   -5.68290e+06    1.13004e+06   -4.55285e+06    5.09238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.12819e+02    7.50149e+01    4.91530e-06


DD  step 38064999  vol min/aver 0.685  load imb.: force  4.9%  pme mesh/force 0.593
           Step           Time
       38065000    76130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17768e+04    6.03841e+04    4.03215e+04    3.66626e+03   -9.51171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92386e+04    3.38061e+05    9.16620e+05   -5.65247e+04   -7.06097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92352e+04   -5.68771e+06    1.13218e+06   -4.55553e+06    5.09353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.13400e+02   -2.36574e+01    4.87871e-06


DD  step 38069999  vol min/aver 0.686  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       38070000    76140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21842e+04    6.02807e+04    4.00804e+04    3.80725e+03   -9.41808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92575e+04    3.39310e+05    9.14709e+05   -5.64503e+04   -7.05535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90775e+04   -5.68251e+06    1.13025e+06   -4.55226e+06    5.09487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.12839e+02   -1.39165e+01    4.85427e-06


DD  step 38074999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       38075000    76150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16005e+04    5.97925e+04    4.06246e+04    3.55320e+03   -9.37452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93691e+04    3.38637e+05    9.13430e+05   -5.64772e+04   -7.06072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88649e+04   -5.69070e+06    1.12757e+06   -4.56313e+06    5.09618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09091e+02   -2.13042e+02   -7.09285e+01    4.87660e-06


DD  step 38079999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       38080000    76160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23729e+04    6.10778e+04    4.04502e+04    3.75941e+03   -9.60395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93454e+04    3.38259e+05    9.16870e+05   -5.64960e+04   -7.05753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93542e+04   -5.68214e+06    1.13338e+06   -4.54876e+06    5.09740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10684e+02   -2.13184e+02    1.12945e+01    4.86753e-06


DD  step 38084999  vol min/aver 0.650  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       38085000    76170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23558e+04    6.06055e+04    4.05387e+04    3.70419e+03   -9.49069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91800e+04    3.38677e+05    9.16512e+05   -5.65661e+04   -7.05954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87261e+04   -5.68530e+06    1.13212e+06   -4.55318e+06    5.09864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.13712e+02    3.21362e+00    4.79762e-06

Writing checkpoint, step 38087000 at Mon Jan 16 07:19:29 2023



DD  step 38089999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       38090000    76180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17992e+04    6.08683e+04    4.04517e+04    3.61428e+03   -9.74465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95945e+04    3.38768e+05    9.16783e+05   -5.64587e+04   -7.06264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90590e+04   -5.68791e+06    1.12902e+06   -4.55889e+06    5.09993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.12903e+02   -3.90015e+00    4.82029e-06


DD  step 38094999  vol min/aver 0.652  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       38095000    76190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21845e+04    6.08474e+04    4.00411e+04    3.63681e+03   -9.42971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92513e+04    3.38767e+05    9.16662e+05   -5.63984e+04   -7.05943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93608e+04   -5.68451e+06    1.12795e+06   -4.55657e+06    5.10118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.12449e+02   -2.18913e+01    4.88289e-06


DD  step 38099999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       38100000    76200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19486e+04    6.08058e+04    4.02033e+04    3.61551e+03   -9.57705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92490e+04    3.39292e+05    9.17766e+05   -5.64748e+04   -7.06193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90928e+04   -5.68601e+06    1.12984e+06   -4.55616e+06    5.10246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.13024e+02    3.48842e+01    4.76090e-06


DD  step 38104999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       38105000    76210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19589e+04    6.10591e+04    4.02980e+04    3.66036e+03   -9.57889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92434e+04    3.39310e+05    9.13718e+05   -5.64726e+04   -7.05872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92180e+04   -5.68631e+06    1.13565e+06   -4.55066e+06    5.10369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11305e+02   -2.13008e+02   -2.26497e+01    4.83417e-06


DD  step 38109999  vol min/aver 0.660  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       38110000    76220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20077e+04    6.05823e+04    4.05382e+04    3.65077e+03   -9.71679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91966e+04    3.39169e+05    9.15719e+05   -5.64566e+04   -7.05778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95704e+04   -5.68352e+06    1.12748e+06   -4.55604e+06    5.10503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09065e+02   -2.12887e+02   -3.92451e+01    4.80748e-06


DD  step 38114999  vol min/aver 0.648  load imb.: force  5.8%  pme mesh/force 0.604
           Step           Time
       38115000    76230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16567e+04    6.05531e+04    4.03916e+04    3.67714e+03   -9.57312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95450e+04    3.39382e+05    9.20380e+05   -5.65209e+04   -7.06298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90142e+04   -5.68447e+06    1.13184e+06   -4.55264e+06    5.10628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.13371e+02    8.52377e+01    4.96563e-06


DD  step 38119999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       38120000    76240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17157e+04    6.07251e+04    4.02129e+04    3.80745e+03   -9.48773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90719e+04    3.39734e+05    9.18087e+05   -5.64095e+04   -7.06283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91867e+04   -5.68619e+06    1.12840e+06   -4.55779e+06    5.10760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.12532e+02   -7.22603e+00    4.89679e-06


DD  step 38124999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       38125000    76250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19143e+04    6.11381e+04    4.02037e+04    3.74359e+03   -9.63966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93092e+04    3.39060e+05    9.17854e+05   -5.64887e+04   -7.06084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90499e+04   -5.68469e+06    1.12974e+06   -4.55495e+06    5.10891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.13129e+02    1.81765e+01    4.87057e-06


DD  step 38129999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       38130000    76260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16127e+04    6.06963e+04    4.05468e+04    3.81459e+03   -9.66194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92851e+04    3.39041e+05    9.16362e+05   -5.64475e+04   -7.06161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90698e+04   -5.68729e+06    1.13202e+06   -4.55527e+06    5.11009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.12818e+02    2.76989e+01    4.86718e-06


DD  step 38134999  vol min/aver 0.669  load imb.: force  2.5%  pme mesh/force 0.588
           Step           Time
       38135000    76270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18367e+04    6.10089e+04    4.04215e+04    3.76774e+03   -9.64744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91424e+04    3.38655e+05    9.13219e+05   -5.64508e+04   -7.05270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93980e+04   -5.68135e+06    1.13112e+06   -4.55023e+06    5.11137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.12843e+02   -5.79964e+01    4.90232e-06


DD  step 38139999  vol min/aver 0.682  load imb.: force  4.8%  pme mesh/force 0.592
           Step           Time
       38140000    76280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12053e+04    6.08636e+04    4.01634e+04    3.70451e+03   -9.59438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95757e+04    3.40091e+05    9.16894e+05   -5.64836e+04   -7.05919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92658e+04   -5.68350e+06    1.12829e+06   -4.55521e+06    5.11267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09289e+02   -2.13090e+02    9.49974e+00    4.81729e-06


DD  step 38144999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       38145000    76290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15599e+04    6.09977e+04    4.03859e+04    3.66100e+03   -9.53844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92181e+04    3.39052e+05    9.14928e+05   -5.64495e+04   -7.05556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93623e+04   -5.68238e+06    1.13067e+06   -4.55171e+06    5.11386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.12833e+02    2.70533e+01    4.86746e-06


DD  step 38149999  vol min/aver 0.664  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       38150000    76300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17877e+04    6.10847e+04    4.05398e+04    3.58235e+03   -9.49451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92172e+04    3.39190e+05    9.18113e+05   -5.65006e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91661e+04   -5.68482e+06    1.13153e+06   -4.55329e+06    5.11518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.13218e+02    2.57217e-01    4.87860e-06


DD  step 38154999  vol min/aver 0.649  load imb.: force  4.6%  pme mesh/force 0.603
           Step           Time
       38155000    76310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17994e+04    6.10102e+04    4.06720e+04    3.65510e+03   -9.53757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90079e+04    3.39113e+05    9.16323e+05   -5.64531e+04   -7.05725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94666e+04   -5.68219e+06    1.12937e+06   -4.55282e+06    5.11639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.12861e+02   -5.32815e+01    4.96142e-06


DD  step 38159999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.564
           Step           Time
       38160000    76320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20142e+04    6.02414e+04    4.03301e+04    3.67578e+03   -9.43835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91625e+04    3.39824e+05    9.16306e+05   -5.64859e+04   -7.05856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92534e+04   -5.68368e+06    1.13158e+06   -4.55210e+06    5.11759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.13108e+02    1.81113e+01    4.79837e-06


DD  step 38164999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       38165000    76330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22306e+04    6.13040e+04    4.05399e+04    3.82443e+03   -9.51048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93255e+04    3.39307e+05    9.15834e+05   -5.64273e+04   -7.05756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93201e+04   -5.68181e+06    1.13199e+06   -4.54982e+06    5.11901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.12666e+02   -1.13049e+01    4.89906e-06


DD  step 38169999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       38170000    76340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26231e+04    5.99312e+04    4.03225e+04    3.75554e+03   -9.72838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91561e+04    3.38988e+05    9.08526e+05   -5.64484e+04   -7.04997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93154e+04   -5.68353e+06    1.12872e+06   -4.55481e+06    5.12018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09406e+02   -2.12825e+02   -1.14520e+02    4.86336e-06


DD  step 38174999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       38175000    76350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22171e+04    6.03934e+04    4.07268e+04    3.66271e+03   -9.66327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92653e+04    3.39845e+05    9.17377e+05   -5.65257e+04   -7.05881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91366e+04   -5.68238e+06    1.13134e+06   -4.55104e+06    5.12147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.13407e+02    5.64701e+01    4.85179e-06


DD  step 38179999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.603
           Step           Time
       38180000    76360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22543e+04    6.09187e+04    4.02655e+04    3.59801e+03   -9.59799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92861e+04    3.38528e+05    9.18889e+05   -5.64520e+04   -7.06018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90105e+04   -5.68348e+06    1.12886e+06   -4.55462e+06    5.12280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.12852e+02    3.89698e+01    4.89514e-06


DD  step 38184999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       38185000    76370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23008e+04    6.10722e+04    4.02888e+04    3.53398e+03   -9.48042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91842e+04    3.39472e+05    9.13151e+05   -5.65049e+04   -7.05663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91559e+04   -5.68445e+06    1.13174e+06   -4.55271e+06    5.12403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.13250e+02   -6.85990e+01    4.87212e-06


DD  step 38189999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.586
           Step           Time
       38190000    76380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22329e+04    6.04118e+04    4.03281e+04    3.56720e+03   -9.65362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93088e+04    3.38814e+05    9.16674e+05   -5.64679e+04   -7.06146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89531e+04   -5.68729e+06    1.12863e+06   -4.55866e+06    5.12528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.12972e+02   -7.66641e+00    4.91279e-06


DD  step 38194999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       38195000    76390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20638e+04    6.15331e+04    4.05275e+04    3.71082e+03   -9.42950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91817e+04    3.38454e+05    9.19320e+05   -5.64528e+04   -7.05980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93118e+04   -5.68158e+06    1.13262e+06   -4.54896e+06    5.12656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.12858e+02    3.57548e+01    4.95959e-06


DD  step 38199999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       38200000    76400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16779e+04    6.05271e+04    4.00676e+04    3.60987e+03   -9.64323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94598e+04    3.39173e+05    9.16768e+05   -5.64729e+04   -7.05946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91152e+04   -5.68518e+06    1.13376e+06   -4.55142e+06    5.12779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.13010e+02    3.56668e+01    4.95072e-06


DD  step 38204999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       38205000    76410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22601e+04    6.07746e+04    4.00685e+04    3.79825e+03   -9.51738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89494e+04    3.39437e+05    9.11222e+05   -5.64360e+04   -7.05265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92387e+04   -5.68285e+06    1.12948e+06   -4.55337e+06    5.12909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09613e+02   -2.12731e+02   -9.56963e+01    4.93331e-06


DD  step 38209999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       38210000    76420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14892e+04    6.12990e+04    4.05441e+04    3.58071e+03   -9.65632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93402e+04    3.39273e+05    9.19120e+05   -5.64915e+04   -7.06120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94446e+04   -5.68325e+06    1.13036e+06   -4.55289e+06    5.13038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.13149e+02    6.73744e+01    4.83325e-06


DD  step 38214999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       38215000    76430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22474e+04    6.06455e+04    4.04495e+04    3.71380e+03   -9.71598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92396e+04    3.39145e+05    9.14958e+05   -5.65242e+04   -7.05573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89944e+04   -5.68258e+06    1.13119e+06   -4.55140e+06    5.13159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.13396e+02    3.87486e+00    4.82673e-06


DD  step 38219999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.565
           Step           Time
       38220000    76440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20863e+04    6.16301e+04    4.00902e+04    3.71658e+03   -9.63559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94609e+04    3.39245e+05    9.19013e+05   -5.64735e+04   -7.06129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91165e+04   -5.68304e+06    1.13148e+06   -4.55155e+06    5.13289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.13014e+02    5.96792e+01    4.94880e-06


DD  step 38224999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       38225000    76450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20285e+04    6.12721e+04    4.01531e+04    3.62558e+03   -9.82141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.88128e+04    3.39203e+05    9.15749e+05   -5.64743e+04   -7.06186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89129e+04   -5.68840e+06    1.13036e+06   -4.55803e+06    5.13411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.13020e+02   -3.62728e+01    4.87481e-06


DD  step 38229999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       38230000    76460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17661e+04    5.97761e+04    4.03751e+04    3.74569e+03   -9.51258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91158e+04    3.40362e+05    9.16478e+05   -5.64586e+04   -7.05909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91407e+04   -5.68430e+06    1.13017e+06   -4.55413e+06    5.13524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.12902e+02   -1.14026e+01    4.97897e-06


DD  step 38234999  vol min/aver 0.709  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       38235000    76470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16112e+04    6.05758e+04    4.05655e+04    3.62884e+03   -9.51364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95009e+04    3.39639e+05    9.21634e+05   -5.64513e+04   -7.06736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92899e+04   -5.68688e+06    1.12949e+06   -4.55738e+06    5.13668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.12847e+02    5.91654e+01    4.91716e-06


DD  step 38239999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       38240000    76480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15371e+04    6.18189e+04    4.06770e+04    3.66958e+03   -9.61690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93912e+04    3.38958e+05    9.08997e+05   -5.63797e+04   -7.04543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95420e+04   -5.67684e+06    1.13431e+06   -4.54252e+06    5.13784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10938e+02   -2.12308e+02   -5.23312e+01    4.94175e-06


DD  step 38244999  vol min/aver 0.695  load imb.: force  2.5%  pme mesh/force 0.568
           Step           Time
       38245000    76490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20101e+04    6.05575e+04    4.03779e+04    3.66422e+03   -9.69728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92053e+04    3.39819e+05    9.16100e+05   -5.65111e+04   -7.06197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94043e+04   -5.68704e+06    1.12795e+06   -4.55910e+06    5.13921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.13297e+02   -8.12521e+00    4.89914e-06


DD  step 38249999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.587
           Step           Time
       38250000    76500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16676e+04    6.03531e+04    4.05451e+04    3.65672e+03   -9.41272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90226e+04    3.40481e+05    9.15657e+05   -5.65265e+04   -7.06074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89012e+04   -5.68639e+06    1.12954e+06   -4.55686e+06    5.14039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.13414e+02   -2.26314e+01    4.91922e-06


DD  step 38254999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       38255000    76510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22769e+04    6.16559e+04    4.05289e+04    3.79753e+03   -9.70343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92194e+04    3.39695e+05    9.18160e+05   -5.65250e+04   -7.06106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90770e+04   -5.68288e+06    1.13356e+06   -4.54932e+06    5.14179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.13402e+02    1.18149e+01    4.98016e-06


DD  step 38259999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       38260000    76520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18956e+04    6.09694e+04    4.03734e+04    3.72918e+03   -9.64572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89866e+04    3.39248e+05    9.13724e+05   -5.64513e+04   -7.05573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91266e+04   -5.68377e+06    1.13156e+06   -4.55221e+06    5.14294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.12847e+02   -4.89174e+01    4.94323e-06

Writing checkpoint, step 38263550 at Mon Jan 16 07:34:29 2023



DD  step 38264999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.595
           Step           Time
       38265000    76530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18906e+04    6.08866e+04    4.06411e+04    3.68668e+03   -9.38053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94371e+04    3.39412e+05    9.17047e+05   -5.64496e+04   -7.05859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96051e+04   -5.68182e+06    1.12960e+06   -4.55222e+06    5.14430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.12834e+02    1.30168e+00    4.99278e-06


DD  step 38269999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       38270000    76540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21015e+04    6.05700e+04    4.07250e+04    3.62646e+03   -9.60627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92289e+04    3.40003e+05    9.16883e+05   -5.65106e+04   -7.05867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90210e+04   -5.68263e+06    1.13131e+06   -4.55132e+06    5.14550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.13293e+02    1.44724e+01    5.05379e-06


DD  step 38274999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.563
           Step           Time
       38275000    76550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15699e+04    6.07671e+04    4.06528e+04    3.51422e+03   -9.65269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92970e+04    3.39103e+05    9.16047e+05   -5.64573e+04   -7.05847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91698e+04   -5.68445e+06    1.12730e+06   -4.55716e+06    5.14675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09016e+02   -2.12892e+02    1.66079e+01    4.89279e-06


DD  step 38279999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       38280000    76560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20101e+04    6.06325e+04    4.03119e+04    3.64486e+03   -9.55568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93925e+04    3.40106e+05    9.19300e+05   -5.64776e+04   -7.06271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92401e+04   -5.68410e+06    1.12942e+06   -4.55468e+06    5.14802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.13045e+02    4.93300e+01    4.96371e-06


DD  step 38284999  vol min/aver 0.665  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       38285000    76570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14052e+04    6.07887e+04    4.04331e+04    3.63269e+03   -9.43060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92429e+04    3.39528e+05    9.18912e+05   -5.64887e+04   -7.06877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91845e+04   -5.69156e+06    1.12832e+06   -4.56324e+06    5.14929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09296e+02   -2.13128e+02   -1.20805e+01    4.90759e-06


DD  step 38289999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       38290000    76580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16148e+04    6.03752e+04    4.02197e+04    3.63310e+03   -9.36102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91272e+04    3.38560e+05    9.16515e+05   -5.64761e+04   -7.06259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93496e+04   -5.68903e+06    1.12800e+06   -4.56104e+06    5.15054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09207e+02   -2.13034e+02   -2.57531e+01    4.85907e-06


DD  step 38294999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.557
           Step           Time
       38295000    76590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16183e+04    6.06945e+04    4.06860e+04    3.64845e+03   -9.69741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92170e+04    3.38975e+05    9.17475e+05   -5.64269e+04   -7.05951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94667e+04   -5.68385e+06    1.13102e+06   -4.55284e+06    5.15179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.12663e+02    7.73732e+00    4.95604e-06


DD  step 38299999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       38300000    76600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20451e+04    6.00520e+04    4.02774e+04    3.71533e+03   -9.51269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95159e+04    3.39832e+05    9.14674e+05   -5.64937e+04   -7.05662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94475e+04   -5.68306e+06    1.13210e+06   -4.55096e+06    5.15305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.13166e+02   -8.72960e+00    4.98487e-06


DD  step 38304999  vol min/aver 0.667  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       38305000    76610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18904e+04    6.10346e+04    4.00794e+04    3.54330e+03   -9.52790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92596e+04    3.39042e+05    9.18310e+05   -5.64835e+04   -7.06347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90408e+04   -5.68728e+06    1.12879e+06   -4.55849e+06    5.15439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.13090e+02    1.05007e+01    4.95614e-06


DD  step 38309999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       38310000    76620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16052e+04    6.09602e+04    4.05502e+04    3.66069e+03   -9.44878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94856e+04    3.39542e+05    9.20755e+05   -5.65706e+04   -7.06646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94692e+04   -5.68645e+06    1.12999e+06   -4.55646e+06    5.15575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.13746e+02    7.12208e+01    4.90213e-06


DD  step 38314999  vol min/aver 0.667  load imb.: force  4.2%  pme mesh/force 0.595
           Step           Time
       38315000    76630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26873e+04    6.08019e+04    4.05133e+04    3.72107e+03   -9.68056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92530e+04    3.39262e+05    9.13473e+05   -5.64391e+04   -7.05295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94494e+04   -5.67990e+06    1.13131e+06   -4.54859e+06    5.15695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10116e+02   -2.12755e+02   -1.08115e+01    5.05224e-06


DD  step 38319999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       38320000    76640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19072e+04    5.98478e+04    4.06502e+04    3.66352e+03   -9.46775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92728e+04    3.40164e+05    9.12129e+05   -5.64244e+04   -7.05138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91745e+04   -5.68046e+06    1.12791e+06   -4.55254e+06    5.15820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.12644e+02   -8.53214e+01    5.02684e-06


DD  step 38324999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       38325000    76650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16156e+04    6.02005e+04    4.00221e+04    3.63991e+03   -9.57517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91926e+04    3.40252e+05    9.15777e+05   -5.65144e+04   -7.06300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91869e+04   -5.68920e+06    1.13015e+06   -4.55905e+06    5.15938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.13322e+02   -8.15775e+00    4.99552e-06


DD  step 38329999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       38330000    76660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16593e+04    6.09213e+04    3.99181e+04    3.82288e+03   -9.41532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91909e+04    3.39193e+05    9.18172e+05   -5.64882e+04   -7.06150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93503e+04   -5.68517e+06    1.12908e+06   -4.55609e+06    5.16072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.13125e+02    1.39603e+00    4.98478e-06


DD  step 38334999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       38335000    76670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18725e+04    6.04808e+04    4.02659e+04    3.60397e+03   -9.43046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91713e+04    3.40047e+05    9.17954e+05   -5.64424e+04   -7.06012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91481e+04   -5.68345e+06    1.13128e+06   -4.55217e+06    5.16203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.12780e+02   -1.17316e+01    5.12120e-06


DD  step 38339999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       38340000    76680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17607e+04    6.16479e+04    4.01156e+04    3.90605e+03   -9.53175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91336e+04    3.39319e+05    9.15384e+05   -5.63880e+04   -7.05422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91642e+04   -5.67971e+06    1.12897e+06   -4.55074e+06    5.16330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.12370e+02   -4.47613e+01    4.93671e-06


DD  step 38344999  vol min/aver 0.677  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       38345000    76690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19330e+04    6.11440e+04    4.05470e+04    3.72328e+03   -9.58383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92714e+04    3.39243e+05    9.15938e+05   -5.63856e+04   -7.05546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92005e+04   -5.68043e+06    1.12968e+06   -4.55075e+06    5.16459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.12352e+02   -2.52665e+01    4.88637e-06


DD  step 38349999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       38350000    76700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21413e+04    6.00551e+04    4.03605e+04    3.60128e+03   -9.62633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92489e+04    3.40283e+05    9.12803e+05   -5.64706e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95061e+04   -5.68446e+06    1.12970e+06   -4.55475e+06    5.16581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.12992e+02   -8.01264e+01    4.95511e-06


DD  step 38354999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       38355000    76710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19134e+04    6.09892e+04    4.04418e+04    3.56856e+03   -9.66742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93515e+04    3.38929e+05    9.16596e+05   -5.64768e+04   -7.06259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94910e+04   -5.68745e+06    1.13090e+06   -4.55655e+06    5.16708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.13039e+02   -8.02271e+00    4.90893e-06


DD  step 38359999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       38360000    76720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17818e+04    6.12494e+04    4.05266e+04    3.52408e+03   -9.64312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95603e+04    3.40556e+05    9.12360e+05   -5.64852e+04   -7.05700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89261e+04   -5.68464e+06    1.13362e+06   -4.55102e+06    5.16826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.13102e+02   -4.20725e+01    5.09425e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 38364999  vol min/aver 0.661! load imb.: force  5.1%  pme mesh/force 0.610
           Step           Time
       38365000    76730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18676e+04    6.14438e+04    4.02735e+04    3.56259e+03   -9.55577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94331e+04    3.39358e+05    9.21046e+05   -5.65225e+04   -7.06387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90632e+04   -5.68390e+06    1.12822e+06   -4.55568e+06    5.16970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.13383e+02    8.63491e+01    5.01587e-06


DD  step 38369999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       38370000    76740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19410e+04    6.12194e+04    4.00005e+04    3.54170e+03   -9.50174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91788e+04    3.40154e+05    9.16768e+05   -5.64789e+04   -7.05827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93856e+04   -5.68206e+06    1.12934e+06   -4.55272e+06    5.17085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.13054e+02   -3.17589e+01    4.96520e-06


DD  step 38374999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       38375000    76750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11908e+04    6.09073e+04    4.04299e+04    3.68257e+03   -9.74772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91726e+04    3.38544e+05    9.16584e+05   -5.65627e+04   -7.06165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91623e+04   -5.68829e+06    1.12997e+06   -4.55832e+06    5.17206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.13686e+02    2.44680e+01    4.95687e-06


DD  step 38379999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       38380000    76760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15676e+04    6.05006e+04    4.00677e+04    3.75458e+03   -9.42115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90719e+04    3.40739e+05    9.18803e+05   -5.65190e+04   -7.06211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88568e+04   -5.68469e+06    1.13141e+06   -4.55328e+06    5.17333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.13357e+02    5.28358e+01    4.94141e-06


DD  step 38384999  vol min/aver 0.676  load imb.: force  8.3%  pme mesh/force 0.621
           Step           Time
       38385000    76770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17804e+04    6.05100e+04    4.01011e+04    3.54588e+03   -9.48638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93125e+04    3.40249e+05    9.20124e+05   -5.64588e+04   -7.06599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91815e+04   -5.68713e+06    1.12679e+06   -4.56034e+06    5.17460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08877e+02   -2.12903e+02    1.26822e+01    4.99053e-06


DD  step 38389999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       38390000    76780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17823e+04    6.14515e+04    4.05582e+04    3.63178e+03   -9.55432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92080e+04    3.40288e+05    9.17940e+05   -5.64467e+04   -7.06112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95953e+04   -5.68266e+06    1.13215e+06   -4.55051e+06    5.17585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.12812e+02    4.66551e+01    4.98734e-06


DD  step 38394999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.589
           Step           Time
       38395000    76790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17614e+04    6.08905e+04    4.02301e+04    3.59229e+03   -9.34202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91884e+04    3.40056e+05    9.16996e+05   -5.65409e+04   -7.06539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88459e+04   -5.68971e+06    1.12961e+06   -4.56010e+06    5.17708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09649e+02   -2.13522e+02   -9.05455e+00    4.99581e-06


DD  step 38399999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       38400000    76800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24021e+04    6.05722e+04    4.02211e+04    3.49716e+03   -9.58088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93864e+04    3.39449e+05    9.18504e+05   -5.64675e+04   -7.06011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92898e+04   -5.68284e+06    1.13021e+06   -4.55262e+06    5.17839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.12969e+02    2.76843e+01    4.95374e-06


DD  step 38404999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       38405000    76810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20083e+04    6.06574e+04    4.04265e+04    3.75597e+03   -9.56466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92632e+04    3.39897e+05    9.15606e+05   -5.65223e+04   -7.05901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91903e+04   -5.68429e+06    1.13027e+06   -4.55402e+06    5.17970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.13382e+02    1.87353e+01    4.98158e-06


DD  step 38409999  vol min/aver 0.679  load imb.: force  4.2%  pme mesh/force 0.592
           Step           Time
       38410000    76820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21705e+04    6.02898e+04    4.03862e+04    3.53573e+03   -9.55556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91562e+04    3.39021e+05    9.19067e+05   -5.64717e+04   -7.06483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92359e+04   -5.68800e+06    1.12761e+06   -4.56039e+06    5.18087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.13000e+02   -1.51935e+00    5.00424e-06


DD  step 38414999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       38415000    76830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14445e+04    6.03667e+04    4.01509e+04    3.62727e+03   -9.40070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94396e+04    3.39505e+05    9.18333e+05   -5.65388e+04   -7.06338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89444e+04   -5.68751e+06    1.12780e+06   -4.55971e+06    5.18214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09154e+02   -2.13506e+02    3.52531e+01    4.99856e-06


DD  step 38419999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.592
           Step           Time
       38420000    76840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21471e+04    6.10118e+04    4.04250e+04    3.85892e+03   -9.70619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91708e+04    3.39623e+05    9.17130e+05   -5.63843e+04   -7.05499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97516e+04   -5.67797e+06    1.13154e+06   -4.54643e+06    5.18347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.12342e+02    6.69272e+00    4.96613e-06


DD  step 38424999  vol min/aver 0.688  load imb.: force  5.5%  pme mesh/force 0.598
           Step           Time
       38425000    76850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17439e+04    6.04117e+04    4.01263e+04    3.55726e+03   -9.52706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92439e+04    3.39618e+05    9.16114e+05   -5.64742e+04   -7.06087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93947e+04   -5.68666e+06    1.12618e+06   -4.56048e+06    5.18478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08708e+02   -2.13019e+02   -1.73680e+01    4.98909e-06


DD  step 38429999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       38430000    76860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22114e+04    6.06399e+04    4.03276e+04    3.68118e+03   -9.58652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92042e+04    3.39430e+05    9.19338e+05   -5.63961e+04   -7.05765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95586e+04   -5.67924e+06    1.12958e+06   -4.54966e+06    5.18594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09642e+02   -2.12432e+02    1.65752e+01    4.97196e-06


DD  step 38434999  vol min/aver 0.688  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       38435000    76870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19251e+04    6.01762e+04    4.06201e+04    3.73140e+03   -9.55002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92150e+04    3.39634e+05    9.14199e+05   -5.64668e+04   -7.05976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88819e+04   -5.68740e+06    1.13018e+06   -4.55722e+06    5.18720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.12964e+02   -6.14686e+01    5.00401e-06


DD  step 38439999  vol min/aver 0.668  load imb.: force  2.4%  pme mesh/force 0.583
           Step           Time
       38440000    76880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20336e+04    6.16815e+04    4.03403e+04    3.81967e+03   -9.60678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91323e+04    3.38232e+05    9.16457e+05   -5.65023e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92554e+04   -5.68284e+06    1.13041e+06   -4.55242e+06    5.18849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.13231e+02    1.86060e+01    5.04978e-06

Writing checkpoint, step 38440150 at Mon Jan 16 07:49:29 2023



DD  step 38444999  vol min/aver 0.705  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       38445000    76890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20652e+04    6.08424e+04    4.02153e+04    3.59016e+03   -9.65728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92554e+04    3.39119e+05    9.16469e+05   -5.64916e+04   -7.06086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89688e+04   -5.68648e+06    1.13163e+06   -4.55485e+06    5.18975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.13150e+02   -7.16093e+00    4.96156e-06


DD  step 38449999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.588
           Step           Time
       38450000    76900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21643e+04    6.07023e+04    4.04742e+04    3.56066e+03   -9.35249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93607e+04    3.39139e+05    9.22522e+05   -5.65703e+04   -7.06284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95848e+04   -5.68125e+06    1.12933e+06   -4.55192e+06    5.19114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.13744e+02    1.07562e+02    5.03939e-06


DD  step 38454999  vol min/aver 0.687  load imb.: force  4.8%  pme mesh/force 0.595
           Step           Time
       38455000    76910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19871e+04    6.05439e+04    4.02736e+04    3.59139e+03   -9.41917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90928e+04    3.39054e+05    9.17090e+05   -5.64121e+04   -7.06031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93361e+04   -5.68517e+06    1.13216e+06   -4.55301e+06    5.19235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.12552e+02   -2.44143e+01    5.06158e-06


DD  step 38459999  vol min/aver 0.701  load imb.: force  2.3%  pme mesh/force 0.579
           Step           Time
       38460000    76920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20360e+04    6.04254e+04    4.00894e+04    3.62612e+03   -9.40054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95066e+04    3.39044e+05    9.15927e+05   -5.64858e+04   -7.06102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92838e+04   -5.68697e+06    1.13192e+06   -4.55505e+06    5.19366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.13106e+02   -6.84865e+00    5.01612e-06


DD  step 38464999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       38465000    76930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18319e+04    6.04410e+04    4.04428e+04    3.45491e+03   -9.61140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93882e+04    3.40234e+05    9.17745e+05   -5.65449e+04   -7.06198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90153e+04   -5.68558e+06    1.12926e+06   -4.55632e+06    5.19500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.13552e+02    4.58902e+01    4.95892e-06


DD  step 38469999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       38470000    76940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21156e+04    6.09832e+04    4.00445e+04    3.53225e+03   -9.51619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94428e+04    3.39076e+05    9.15325e+05   -5.64102e+04   -7.05484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94491e+04   -5.68080e+06    1.12714e+06   -4.55366e+06    5.19617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08973e+02   -2.12537e+02   -2.58571e+01    5.01976e-06


DD  step 38474999  vol min/aver 0.670  load imb.: force  2.4%  pme mesh/force 0.568
           Step           Time
       38475000    76950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19899e+04    6.04569e+04    4.04444e+04    3.54248e+03   -9.51390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91836e+04    3.39423e+05    9.15963e+05   -5.64511e+04   -7.05912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90083e+04   -5.68507e+06    1.13197e+06   -4.55310e+06    5.19748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.12845e+02   -3.80900e+01    4.97544e-06


DD  step 38479999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       38480000    76960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23516e+04    6.13158e+04    4.02720e+04    3.65209e+03   -9.63167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91927e+04    3.39992e+05    9.15369e+05   -5.64750e+04   -7.05733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89675e+04   -5.68232e+06    1.13122e+06   -4.55110e+06    5.19875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.13026e+02   -2.27582e+01    4.98558e-06


DD  step 38484999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       38485000    76970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16134e+04    6.05113e+04    4.05546e+04    3.63571e+03   -9.45772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93150e+04    3.39463e+05    9.12462e+05   -5.64137e+04   -7.05150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95331e+04   -5.68029e+06    1.12954e+06   -4.55075e+06    5.19998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.12564e+02   -1.51692e+01    4.97406e-06


DD  step 38489999  vol min/aver 0.704  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       38490000    76980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21878e+04    6.08885e+04    4.03713e+04    3.63264e+03   -9.49305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95139e+04    3.39387e+05    9.14244e+05   -5.64491e+04   -7.05215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91801e+04   -5.67868e+06    1.12946e+06   -4.54922e+06    5.20131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.12830e+02    2.28396e+01    5.00338e-06


DD  step 38494999  vol min/aver 0.706  load imb.: force  4.2%  pme mesh/force 0.587
           Step           Time
       38495000    76990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20350e+04    6.02145e+04    4.02414e+04    3.66767e+03   -9.78154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94487e+04    3.40219e+05    9.24487e+05   -5.64953e+04   -7.07362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93505e+04   -5.69023e+06    1.12689e+06   -4.56334e+06    5.20266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08905e+02   -2.13178e+02    5.49995e+01    5.05828e-06


DD  step 38499999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       38500000    77000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22221e+04    6.12316e+04    4.05415e+04    3.70168e+03   -9.61541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93678e+04    3.39557e+05    9.15271e+05   -5.64711e+04   -7.05355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91215e+04   -5.67862e+06    1.12922e+06   -4.54940e+06    5.20389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.12996e+02    3.26276e+00    4.95916e-06


DD  step 38504999  vol min/aver 0.687  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       38505000    77010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18146e+04    6.16487e+04    4.05534e+04    3.53466e+03   -9.43760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93176e+04    3.39107e+05    9.18490e+05   -5.64338e+04   -7.05824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93965e+04   -5.68025e+06    1.12963e+06   -4.55061e+06    5.20523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.12715e+02    2.33013e+01    4.97697e-06


DD  step 38509999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       38510000    77020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21068e+04    6.11151e+04    4.02068e+04    3.83424e+03   -9.55628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91327e+04    3.40226e+05    9.14058e+05   -5.64529e+04   -7.05319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88911e+04   -5.67962e+06    1.13276e+06   -4.54686e+06    5.20633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.12859e+02   -4.33305e+01    4.93459e-06


DD  step 38514999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       38515000    77030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.14489e+04    4.03270e+04    3.70084e+03   -9.57318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90987e+04    3.39641e+05    9.15123e+05   -5.64952e+04   -7.05445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88084e+04   -5.68068e+06    1.12893e+06   -4.55175e+06    5.20763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.13177e+02   -3.17390e+00    4.91770e-06


DD  step 38519999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       38520000    77040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17400e+04    6.06873e+04    4.03669e+04    3.45891e+03   -9.42887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91998e+04    3.39999e+05    9.24149e+05   -5.64101e+04   -7.06929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91970e+04   -5.68633e+06    1.13245e+06   -4.55388e+06    5.20886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.12536e+02    4.25482e+01    5.00555e-06


DD  step 38524999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       38525000    77050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19687e+04    5.99209e+04    4.02704e+04    3.68854e+03   -9.59570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93146e+04    3.39609e+05    9.16704e+05   -5.65360e+04   -7.06437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92933e+04   -5.68973e+06    1.12838e+06   -4.56135e+06    5.21015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.13485e+02   -1.58364e+01    5.02189e-06


DD  step 38529999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       38530000    77060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20698e+04    6.07573e+04    4.03584e+04    3.61500e+03   -9.49535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92067e+04    3.40014e+05    9.16013e+05   -5.64763e+04   -7.06045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90803e+04   -5.68531e+06    1.13504e+06   -4.55026e+06    5.21133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.13035e+02    3.52141e+00    4.96977e-06


DD  step 38534999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       38535000    77070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18987e+04    6.09669e+04    4.03948e+04    3.52540e+03   -9.58365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90980e+04    3.38601e+05    9.20207e+05   -5.65187e+04   -7.06541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90740e+04   -5.68775e+06    1.13244e+06   -4.55531e+06    5.21269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.13355e+02    2.72426e+01    4.93113e-06


DD  step 38539999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       38540000    77080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23833e+04    6.09173e+04    4.04104e+04    3.49813e+03   -9.61155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93048e+04    3.38484e+05    9.12018e+05   -5.64574e+04   -7.05221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91661e+04   -5.68209e+06    1.13203e+06   -4.55006e+06    5.21393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.12893e+02   -5.28787e+01    4.95171e-06


DD  step 38544999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       38545000    77090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22344e+04    6.06195e+04    4.03608e+04    3.55981e+03   -9.57584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94458e+04    3.38701e+05    9.17231e+05   -5.64212e+04   -7.05914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93007e+04   -5.68368e+06    1.12869e+06   -4.55499e+06    5.21525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.12620e+02   -2.53711e+01    4.97618e-06


DD  step 38549999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       38550000    77100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20293e+04    6.11434e+04    4.04382e+04    3.65556e+03   -9.50379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91245e+04    3.38603e+05    9.14117e+05   -5.65325e+04   -7.05555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92352e+04   -5.68324e+06    1.12907e+06   -4.55417e+06    5.21649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.13459e+02    3.19891e+00    4.97791e-06


DD  step 38554999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       38555000    77110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16271e+04    6.10639e+04    4.00670e+04    3.67888e+03   -9.53628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93500e+04    3.39246e+05    9.21121e+05   -5.64844e+04   -7.06573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87458e+04   -5.68685e+06    1.13086e+06   -4.55600e+06    5.21772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.13096e+02    7.35690e+01    4.94931e-06


DD  step 38559999  vol min/aver 0.700  load imb.: force  3.7%  pme mesh/force 0.594
           Step           Time
       38560000    77120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20309e+04    6.04852e+04    4.05768e+04    3.76204e+03   -9.63188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92130e+04    3.39413e+05    9.18675e+05   -5.65106e+04   -7.06324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92653e+04   -5.68596e+06    1.12869e+06   -4.55727e+06    5.21902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.13294e+02    5.11153e+00    5.00688e-06


DD  step 38564999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       38565000    77130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20543e+04    6.15075e+04    4.04014e+04    3.48022e+03   -9.62182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92870e+04    3.39584e+05    9.18569e+05   -5.64625e+04   -7.06119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94378e+04   -5.68295e+06    1.13266e+06   -4.55029e+06    5.22031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.12931e+02    4.64640e+01    4.91988e-06


DD  step 38569999  vol min/aver 0.694  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       38570000    77140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12413e+04    6.10945e+04    4.04598e+04    3.71670e+03   -9.54372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94639e+04    3.40213e+05    9.19033e+05   -5.64819e+04   -7.06286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90514e+04   -5.68461e+06    1.13268e+06   -4.55193e+06    5.22150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.13077e+02    4.60767e+01    5.01755e-06


DD  step 38574999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       38575000    77150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17729e+04    6.04836e+04    4.00238e+04    3.62652e+03   -9.38708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93682e+04    3.39315e+05    9.12237e+05   -5.65633e+04   -7.05570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90787e+04   -5.68574e+06    1.12956e+06   -4.55619e+06    5.22279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.13691e+02   -1.03383e+01    4.94383e-06


DD  step 38579999  vol min/aver 0.677  load imb.: force  5.1%  pme mesh/force 0.626
           Step           Time
       38580000    77160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16900e+04    6.07345e+04    4.04561e+04    3.71626e+03   -9.80586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93479e+04    3.40173e+05    9.13004e+05   -5.64513e+04   -7.05822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92844e+04   -5.68608e+06    1.13197e+06   -4.55411e+06    5.22402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.12847e+02   -4.85582e+01    4.94666e-06


DD  step 38584999  vol min/aver 0.687  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       38585000    77170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21474e+04    5.99820e+04    4.04302e+04    3.60583e+03   -9.61470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95040e+04    3.38978e+05    9.15491e+05   -5.65819e+04   -7.06110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91908e+04   -5.68797e+06    1.13040e+06   -4.55757e+06    5.22532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.13831e+02    1.49047e+01    5.05413e-06


DD  step 38589999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       38590000    77180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20006e+04    6.05409e+04    4.02348e+04    3.61968e+03   -9.44068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93668e+04    3.39990e+05    9.14798e+05   -5.65382e+04   -7.05902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91171e+04   -5.68533e+06    1.12971e+06   -4.55561e+06    5.22657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.13502e+02   -5.50461e-01    4.89966e-06


DD  step 38594999  vol min/aver 0.693  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       38595000    77190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19166e+04    6.11012e+04    4.06874e+04    3.64864e+03   -9.55093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92741e+04    3.38748e+05    9.13983e+05   -5.64852e+04   -7.06008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90869e+04   -5.68767e+06    1.12772e+06   -4.55995e+06    5.22786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.13102e+02   -3.60507e+01    4.93672e-06


DD  step 38599999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       38600000    77200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16646e+04    6.06748e+04    4.04053e+04    3.68130e+03   -9.45610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94184e+04    3.39009e+05    9.17428e+05   -5.65044e+04   -7.06409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93905e+04   -5.68838e+06    1.12850e+06   -4.55987e+06    5.22910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.13247e+02    3.68259e+01    4.91073e-06


DD  step 38604999  vol min/aver 0.676  load imb.: force  3.5%  pme mesh/force 0.585
           Step           Time
       38605000    77210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21322e+04    6.00998e+04    4.04063e+04    3.65419e+03   -9.58611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94208e+04    3.39091e+05    9.14978e+05   -5.64090e+04   -7.05686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91500e+04   -5.68393e+06    1.12893e+06   -4.55500e+06    5.23038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.12528e+02   -3.97877e+01    4.86115e-06


DD  step 38609999  vol min/aver 0.684  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       38610000    77220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21543e+04    6.12678e+04    4.04439e+04    3.67897e+03   -9.55239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93598e+04    3.38090e+05    9.19221e+05   -5.65686e+04   -7.06050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90924e+04   -5.68331e+06    1.13313e+06   -4.55018e+06    5.23168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.13731e+02    5.37118e+01    4.94180e-06


DD  step 38614999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       38615000    77230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20190e+04    6.07490e+04    4.00167e+04    3.76861e+03   -9.71087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93279e+04    3.38852e+05    9.20820e+05   -5.64651e+04   -7.06431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90137e+04   -5.68592e+06    1.13127e+06   -4.55465e+06    5.23297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.12951e+02    8.51230e+00    4.94467e-06

Writing checkpoint, step 38616700 at Mon Jan 16 08:04:29 2023



DD  step 38619999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       38620000    77240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18761e+04    6.06914e+04    4.03861e+04    3.70918e+03   -9.47243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94028e+04    3.38531e+05    9.15430e+05   -5.65181e+04   -7.05353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92515e+04   -5.68025e+06    1.13158e+06   -4.54866e+06    5.23419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.13350e+02    5.53202e+01    4.91101e-06


DD  step 38624999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       38625000    77250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18627e+04    6.12400e+04    4.04795e+04    3.42536e+03   -9.53269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93334e+04    3.39282e+05    9.14689e+05   -5.64424e+04   -7.05685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91951e+04   -5.68332e+06    1.12907e+06   -4.55425e+06    5.23558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.12780e+02   -3.08284e+01    4.89936e-06


DD  step 38629999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       38630000    77260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19734e+04    6.08641e+04    4.04174e+04    3.60136e+03   -9.60375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90993e+04    3.39235e+05    9.11395e+05   -5.64363e+04   -7.05428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91049e+04   -5.68462e+06    1.13000e+06   -4.55463e+06    5.23682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.12734e+02   -7.51679e+01    5.03200e-06


DD  step 38634999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       38635000    77270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20214e+04    6.10337e+04    4.01944e+04    3.64708e+03   -9.54957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93887e+04    3.38471e+05    9.18399e+05   -5.64540e+04   -7.05944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95489e+04   -5.68274e+06    1.13472e+06   -4.54802e+06    5.23800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11050e+02   -2.12867e+02    4.47582e+01    5.01270e-06


DD  step 38639999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       38640000    77280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16646e+04    6.09532e+04    4.03140e+04    3.69716e+03   -9.83566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91960e+04    3.39520e+05    9.21289e+05   -5.64639e+04   -7.06756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93682e+04   -5.68786e+06    1.13162e+06   -4.55624e+06    5.23936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.12941e+02    2.38735e+01    4.98683e-06


DD  step 38644999  vol min/aver 0.689  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       38645000    77290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22894e+04    6.11968e+04    4.04601e+04    3.78643e+03   -9.70042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93749e+04    3.39310e+05    9.08025e+05   -5.64831e+04   -7.04241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93253e+04   -5.67482e+06    1.12840e+06   -4.54642e+06    5.24067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.13086e+02   -6.27347e+01    4.97475e-06


DD  step 38649999  vol min/aver 0.704  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       38650000    77300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14703e+04    6.16025e+04    4.04160e+04    3.68960e+03   -9.57884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91391e+04    3.39025e+05    9.15841e+05   -5.64984e+04   -7.05462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90734e+04   -5.68045e+06    1.12740e+06   -4.55305e+06    5.24191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.13202e+02    1.28448e+01    4.97395e-06


DD  step 38654999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       38655000    77310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18193e+04    6.14136e+04    4.07716e+04    3.66722e+03   -9.62567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94012e+04    3.40263e+05    9.11608e+05   -5.64575e+04   -7.05248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90879e+04   -5.68053e+06    1.13211e+06   -4.54842e+06    5.24311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.12894e+02   -4.06165e+01    4.98560e-06


DD  step 38659999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       38660000    77320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19870e+04    6.06969e+04    4.03323e+04    3.69433e+03   -9.64992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91278e+04    3.39715e+05    9.19262e+05   -5.64845e+04   -7.06436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90688e+04   -5.68661e+06    1.13082e+06   -4.55579e+06    5.24437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.13097e+02    5.54611e+01    5.06759e-06


DD  step 38664999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       38665000    77330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24481e+04    6.09623e+04    4.04556e+04    3.55761e+03   -9.70687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93852e+04    3.39621e+05    9.18143e+05   -5.64251e+04   -7.06016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93627e+04   -5.68236e+06    1.13266e+06   -4.54970e+06    5.24567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.12649e+02    1.05138e+01    5.00145e-06


DD  step 38669999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.586
           Step           Time
       38670000    77340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20981e+04    6.04249e+04    4.01980e+04    3.73869e+03   -9.69641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93627e+04    3.39424e+05    9.15224e+05   -5.64571e+04   -7.05868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93895e+04   -5.68498e+06    1.13256e+06   -4.55242e+06    5.24686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.12890e+02   -4.99037e+01    4.95172e-06


DD  step 38674999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.587
           Step           Time
       38675000    77350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19218e+04    5.97915e+04    4.03137e+04    3.62395e+03   -9.69161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95384e+04    3.39605e+05    9.16284e+05   -5.64891e+04   -7.05705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93669e+04   -5.68278e+06    1.12833e+06   -4.55445e+06    5.24810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.13131e+02   -1.87202e+00    4.99931e-06


DD  step 38679999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       38680000    77360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18132e+04    6.07338e+04    4.02692e+04    3.55141e+03   -9.50460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92101e+04    3.39557e+05    9.10919e+05   -5.64029e+04   -7.05061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92038e+04   -5.68126e+06    1.13025e+06   -4.55101e+06    5.24940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.12483e+02   -6.43196e+01    4.94156e-06


DD  step 38684999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       38685000    77370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19542e+04    6.08441e+04    4.03781e+04    3.70949e+03   -9.74107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94463e+04    3.40647e+05    9.16357e+05   -5.65042e+04   -7.05912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92525e+04   -5.68278e+06    1.13248e+06   -4.55030e+06    5.25067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.13245e+02    6.71240e+01    4.99532e-06


DD  step 38689999  vol min/aver 0.670  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       38690000    77380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18852e+04    6.08244e+04    4.01016e+04    3.66532e+03   -9.70631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91265e+04    3.39997e+05    9.16060e+05   -5.64492e+04   -7.05746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92637e+04   -5.68269e+06    1.13349e+06   -4.54920e+06    5.25193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.12831e+02   -2.58259e+01    5.03422e-06


DD  step 38694999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       38695000    77390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    6.02193e+04    4.07109e+04    3.53642e+03   -9.61899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95320e+04    3.39676e+05    9.19568e+05   -5.65620e+04   -7.06337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92095e+04   -5.68544e+06    1.12892e+06   -4.55652e+06    5.25317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.13682e+02    5.85581e+01    4.96212e-06


DD  step 38699999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       38700000    77400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20209e+04    6.08223e+04    4.06542e+04    3.64430e+03   -9.60780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93753e+04    3.39500e+05    9.13655e+05   -5.64927e+04   -7.05350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90831e+04   -5.68084e+06    1.13125e+06   -4.54959e+06    5.25450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.13158e+02    3.06610e+00    4.92964e-06


DD  step 38704999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       38705000    77410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21265e+04    6.06554e+04    4.00164e+04    3.52376e+03   -9.58781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89899e+04    3.39877e+05    9.21191e+05   -5.64484e+04   -7.06763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90147e+04   -5.68827e+06    1.13141e+06   -4.55686e+06    5.25577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.12825e+02    1.09628e+01    4.90078e-06


DD  step 38709999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.575
           Step           Time
       38710000    77420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    6.04212e+04    4.04152e+04    3.52144e+03   -9.29440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94116e+04    3.39677e+05    9.17599e+05   -5.65307e+04   -7.06517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90937e+04   -5.68920e+06    1.13055e+06   -4.55865e+06    5.25697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.13445e+02    1.75935e+01    4.99756e-06


DD  step 38714999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       38715000    77430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17096e+04    6.08104e+04    4.05528e+04    3.61621e+03   -9.52723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92145e+04    3.38654e+05    9.15888e+05   -5.64476e+04   -7.05927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89943e+04   -5.68581e+06    1.13059e+06   -4.55522e+06    5.25823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.12819e+02   -2.35305e+01    5.03641e-06


DD  step 38719999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.591
           Step           Time
       38720000    77440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24685e+04    6.03398e+04    4.01240e+04    3.54277e+03   -9.23745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89974e+04    3.39455e+05    9.20857e+05   -5.65029e+04   -7.06351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90822e+04   -5.68438e+06    1.12728e+06   -4.55710e+06    5.25946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09010e+02   -2.13235e+02    3.49899e-01    4.99496e-06


DD  step 38724999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.589
           Step           Time
       38725000    77450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15579e+04    6.09932e+04    4.02390e+04    3.72944e+03   -9.62108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90138e+04    3.39569e+05    9.14312e+05   -5.65056e+04   -7.06256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88778e+04   -5.69040e+06    1.13222e+06   -4.55818e+06    5.26070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.13256e+02   -4.13180e+01    5.00215e-06


DD  step 38729999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       38730000    77460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17149e+04    6.04859e+04    4.03667e+04    3.77192e+03   -9.40001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91234e+04    3.39650e+05    9.15172e+05   -5.65045e+04   -7.05299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88170e+04   -5.67980e+06    1.13069e+06   -4.54911e+06    5.26200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.13248e+02   -2.42711e+00    4.98386e-06


DD  step 38734999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.602
           Step           Time
       38735000    77470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20795e+04    6.07062e+04    4.05899e+04    3.53741e+03   -9.55024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91000e+04    3.39355e+05    9.14807e+05   -5.64689e+04   -7.06025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93016e+04   -5.68679e+06    1.13131e+06   -4.55548e+06    5.26326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.12979e+02   -5.20838e+01    4.97526e-06


DD  step 38739999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       38740000    77480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19140e+04    6.00553e+04    3.99962e+04    3.66356e+03   -9.52832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95175e+04    3.41019e+05    9.18835e+05   -5.64448e+04   -7.06404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91069e+04   -5.68591e+06    1.13308e+06   -4.55283e+06    5.26451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.12798e+02    1.91131e+01    4.94824e-06


DD  step 38744999  vol min/aver 0.684  load imb.: force  4.6%  pme mesh/force 0.592
           Step           Time
       38745000    77490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18349e+04    6.02084e+04    4.03950e+04    3.75916e+03   -9.65952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91697e+04    3.40208e+05    9.17414e+05   -5.65295e+04   -7.06040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91061e+04   -5.68449e+06    1.13080e+06   -4.55369e+06    5.26578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.13436e+02    3.22233e+01    4.93562e-06


DD  step 38749999  vol min/aver 0.675  load imb.: force  5.1%  pme mesh/force 0.602
           Step           Time
       38750000    77500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19653e+04    6.05011e+04    4.05645e+04    3.68251e+03   -9.62559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93011e+04    3.39660e+05    9.14675e+05   -5.64347e+04   -7.06091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92872e+04   -5.68734e+06    1.12839e+06   -4.55894e+06    5.26703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.12722e+02   -4.01191e+01    4.87599e-06


DD  step 38754999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       38755000    77510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22478e+04    6.08488e+04    4.02268e+04    3.51739e+03   -9.74888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92228e+04    3.38660e+05    9.14190e+05   -5.64573e+04   -7.05592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93292e+04   -5.68389e+06    1.13139e+06   -4.55250e+06    5.26829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.12892e+02   -3.94810e+01    4.95794e-06


DD  step 38759999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       38760000    77520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20710e+04    6.11924e+04    4.03732e+04    3.61573e+03   -9.50609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92576e+04    3.39768e+05    9.14553e+05   -5.64850e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91231e+04   -5.68438e+06    1.13281e+06   -4.55158e+06    5.26962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.13101e+02   -3.77115e+01    4.92074e-06


DD  step 38764999  vol min/aver 0.673  load imb.: force  3.6%  pme mesh/force 0.593
           Step           Time
       38765000    77530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19406e+04    6.01009e+04    4.01912e+04    3.54642e+03   -9.39865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91178e+04    3.40714e+05    9.14347e+05   -5.64901e+04   -7.05787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93955e+04   -5.68440e+06    1.13283e+06   -4.55158e+06    5.27080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.13139e+02   -1.01828e+01    5.01564e-06


DD  step 38769999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       38770000    77540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16195e+04    6.09088e+04    4.02988e+04    3.45993e+03   -9.48792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94693e+04    3.39513e+05    9.16910e+05   -5.63962e+04   -7.06175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91161e+04   -5.68634e+06    1.13120e+06   -4.55514e+06    5.27203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.12432e+02    8.53334e+00    5.03051e-06


DD  step 38774999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       38775000    77550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19306e+04    6.09443e+04    4.00832e+04    3.70619e+03   -9.34361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91002e+04    3.39961e+05    9.20083e+05   -5.65097e+04   -7.06620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90307e+04   -5.68721e+06    1.13150e+06   -4.55571e+06    5.27333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.13287e+02    3.46552e+01    4.91661e-06


DD  step 38779999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       38780000    77560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18960e+04    6.11689e+04    4.01623e+04    3.58536e+03   -9.72260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93174e+04    3.40241e+05    9.15163e+05   -5.64002e+04   -7.05624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93611e+04   -5.68147e+06    1.12773e+06   -4.55374e+06    5.27464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09134e+02   -2.12462e+02   -1.56739e+01    5.01984e-06


DD  step 38784999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       38785000    77570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24071e+04    6.03529e+04    4.03228e+04    3.65313e+03   -9.61469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89889e+04    3.40176e+05    9.11012e+05   -5.64504e+04   -7.05561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89833e+04   -5.68578e+06    1.12755e+06   -4.55823e+06    5.27589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09084e+02   -2.12840e+02   -1.04147e+02    4.96924e-06


DD  step 38789999  vol min/aver 0.696  load imb.: force  4.3%  pme mesh/force 0.581
           Step           Time
       38790000    77580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19739e+04    6.08405e+04    4.03544e+04    3.59511e+03   -9.50708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92905e+04    3.40023e+05    9.19106e+05   -5.64986e+04   -7.06070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89849e+04   -5.68254e+06    1.12927e+06   -4.55327e+06    5.27714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.13203e+02    4.34772e+01    4.95483e-06

Writing checkpoint, step 38793250 at Mon Jan 16 08:19:29 2023



DD  step 38794999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.584
           Step           Time
       38795000    77590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16793e+04    6.10772e+04    4.05005e+04    3.75780e+03   -9.47333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92879e+04    3.39921e+05    9.17033e+05   -5.65391e+04   -7.06339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86433e+04   -5.68750e+06    1.13157e+06   -4.55593e+06    5.27840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.13508e+02   -1.48575e+01    4.87530e-06


DD  step 38799999  vol min/aver 0.701  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       38800000    77600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14642e+04    6.02841e+04    4.04515e+04    3.58060e+03   -9.46297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94377e+04    3.40203e+05    9.14803e+05   -5.64628e+04   -7.05891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90802e+04   -5.68553e+06    1.13195e+06   -4.55358e+06    5.27960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.12933e+02    3.28400e+01    4.95154e-06


DD  step 38804999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       38805000    77610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22234e+04    6.03707e+04    4.00297e+04    3.71708e+03   -9.65160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94168e+04    3.39851e+05    9.17846e+05   -5.65013e+04   -7.06513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91549e+04   -5.68867e+06    1.13279e+06   -4.55588e+06    5.28093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.13224e+02   -3.22917e+01    4.96063e-06


DD  step 38809999  vol min/aver 0.677  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       38810000    77620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20024e+04    6.03085e+04    4.03374e+04    3.75676e+03   -9.57160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91694e+04    3.39299e+05    9.15756e+05   -5.65160e+04   -7.06078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88660e+04   -5.68737e+06    1.12662e+06   -4.56076e+06    5.28225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08829e+02   -2.13335e+02   -2.57245e+01    5.01417e-06


DD  step 38814999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.605
           Step           Time
       38815000    77630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19836e+04    6.06534e+04    4.01294e+04    3.62343e+03   -9.67836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91781e+04    3.39037e+05    9.13546e+05   -5.64684e+04   -7.05875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89826e+04   -5.68777e+06    1.13046e+06   -4.55731e+06    5.28342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.12975e+02   -6.22068e+01    5.00737e-06


DD  step 38819999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.587
           Step           Time
       38820000    77640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20236e+04    6.06495e+04    4.01608e+04    3.60785e+03   -9.43439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93180e+04    3.40254e+05    9.20797e+05   -5.64911e+04   -7.06359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91600e+04   -5.68354e+06    1.13352e+06   -4.55002e+06    5.28472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.13147e+02    5.69762e+01    4.99415e-06


DD  step 38824999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       38825000    77650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21579e+04    6.15159e+04    4.04687e+04    3.70017e+03   -9.54953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95142e+04    3.38956e+05    9.13921e+05   -5.65113e+04   -7.05493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89401e+04   -5.68182e+06    1.13150e+06   -4.55032e+06    5.28604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.13299e+02   -3.04947e-01    4.95088e-06


DD  step 38829999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       38830000    77660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19266e+04    6.14407e+04    4.02019e+04    3.71794e+03   -9.57625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92697e+04    3.39964e+05    9.17760e+05   -5.64926e+04   -7.06436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93199e+04   -5.68683e+06    1.13035e+06   -4.55648e+06    5.28731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.13158e+02   -1.75268e+01    4.98970e-06


DD  step 38834999  vol min/aver 0.676  load imb.: force  6.3%  pme mesh/force 0.615
           Step           Time
       38835000    77670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20992e+04    6.06794e+04    4.02660e+04    3.66152e+03   -9.44690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92922e+04    3.40099e+05    9.11866e+05   -5.63914e+04   -7.05612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93175e+04   -5.68468e+06    1.12968e+06   -4.55500e+06    5.28851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.12396e+02   -8.00243e+01    4.92165e-06


DD  step 38839999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.594
           Step           Time
       38840000    77680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16127e+04    6.06969e+04    3.98439e+04    3.67912e+03   -9.40079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93576e+04    3.39680e+05    9.16695e+05   -5.64650e+04   -7.05767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90879e+04   -5.68289e+06    1.12969e+06   -4.55320e+06    5.28977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.12950e+02    4.00668e+00    4.94154e-06


DD  step 38844999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       38845000    77690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18950e+04    6.12262e+04    4.01464e+04    3.69108e+03   -9.49353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93840e+04    3.39161e+05    9.15717e+05   -5.65253e+04   -7.05549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92021e+04   -5.68109e+06    1.13040e+06   -4.55069e+06    5.29104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.13405e+02    4.28397e+00    4.96698e-06


DD  step 38849999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.579
           Step           Time
       38850000    77700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17301e+04    6.09482e+04    4.02025e+04    3.80363e+03   -9.65196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96043e+04    3.40310e+05    9.16414e+05   -5.65257e+04   -7.06186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92381e+04   -5.68578e+06    1.13594e+06   -4.54985e+06    5.29234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11383e+02   -2.13408e+02    3.96261e+01    5.06254e-06


DD  step 38854999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       38855000    77710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20404e+04    6.05464e+04    4.01171e+04    3.62788e+03   -9.58615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93110e+04    3.38927e+05    9.18804e+05   -5.64657e+04   -7.06128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95212e+04   -5.68444e+06    1.13222e+06   -4.55221e+06    5.29357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.12955e+02    3.28211e+01    4.98203e-06


DD  step 38859999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
       38860000    77720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21406e+04    6.06890e+04    4.01524e+04    3.74706e+03   -9.46633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90745e+04    3.39343e+05    9.17755e+05   -5.64717e+04   -7.06432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90888e+04   -5.68827e+06    1.13072e+06   -4.55755e+06    5.29481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.13001e+02   -5.28514e+01    4.93355e-06


DD  step 38864999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       38865000    77730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16940e+04    6.08618e+04    4.04036e+04    3.63000e+03   -9.60759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94313e+04    3.39896e+05    9.18957e+05   -5.65739e+04   -7.06284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91514e+04   -5.68499e+06    1.12889e+06   -4.55611e+06    5.29619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.13771e+02    5.94657e+01    4.92456e-06


DD  step 38869999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       38870000    77740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18884e+04    6.04796e+04    4.04238e+04    3.65342e+03   -9.58280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92419e+04    3.40128e+05    9.17268e+05   -5.64807e+04   -7.06209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87758e+04   -5.68630e+06    1.13002e+06   -4.55628e+06    5.29735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.13068e+02   -1.98453e+00    5.05804e-06


DD  step 38874999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       38875000    77750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18931e+04    6.07709e+04    4.01738e+04    3.58074e+03   -9.52217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91108e+04    3.39359e+05    9.19650e+05   -5.64716e+04   -7.06115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90922e+04   -5.68351e+06    1.12965e+06   -4.55386e+06    5.29865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.12999e+02    2.90712e+01    5.00958e-06


DD  step 38879999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       38880000    77760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19671e+04    6.05361e+04    4.00348e+04    3.62087e+03   -9.48143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93641e+04    3.39865e+05    9.14965e+05   -5.64459e+04   -7.05797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93151e+04   -5.68423e+06    1.12883e+06   -4.55539e+06    5.29992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.12806e+02   -1.43954e+01    4.94305e-06


DD  step 38884999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       38885000    77770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19236e+04    6.03304e+04    4.04487e+04    3.59025e+03   -9.65947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93128e+04    3.39189e+05    9.19208e+05   -5.64389e+04   -7.06301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92308e+04   -5.68588e+06    1.13088e+06   -4.55500e+06    5.30111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.12753e+02    2.92943e+01    5.02345e-06


DD  step 38889999  vol min/aver 0.686  load imb.: force  5.4%  pme mesh/force 0.600
           Step           Time
       38890000    77780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20117e+04    6.07377e+04    4.04328e+04    3.49918e+03   -9.35538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94547e+04    3.39321e+05    9.12193e+05   -5.64198e+04   -7.05259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95474e+04   -5.68117e+06    1.12888e+06   -4.55229e+06    5.30246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.12609e+02   -4.12435e+01    5.01157e-06


DD  step 38894999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       38895000    77790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16971e+04    6.02127e+04    4.03898e+04    3.61337e+03   -9.53701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96136e+04    3.39648e+05    9.17870e+05   -5.65079e+04   -7.06053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90052e+04   -5.68452e+06    1.12974e+06   -4.55478e+06    5.30365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.13273e+02    5.82786e+01    5.03684e-06


DD  step 38899999  vol min/aver 0.700  load imb.: force  5.4%  pme mesh/force 0.634
           Step           Time
       38900000    77800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14457e+04    6.07365e+04    4.00571e+04    3.61241e+03   -9.52813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.97787e+04    3.39716e+05    9.21380e+05   -5.64834e+04   -7.06519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90803e+04   -5.68540e+06    1.13206e+06   -4.55334e+06    5.30496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.13089e+02    8.99272e+01    4.89386e-06


DD  step 38904999  vol min/aver 0.666  load imb.: force  4.5%  pme mesh/force 0.595
           Step           Time
       38905000    77810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16894e+04    6.02488e+04    4.02012e+04    3.76379e+03   -9.60260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94774e+04    3.40170e+05    9.14939e+05   -5.64284e+04   -7.05639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94098e+04   -5.68252e+06    1.12988e+06   -4.55264e+06    5.30615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.12674e+02    9.52837e+00    4.98426e-06


DD  step 38909999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       38910000    77820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16194e+04    6.08395e+04    4.01830e+04    3.57858e+03   -9.47875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94127e+04    3.39137e+05    9.10001e+05   -5.65155e+04   -7.05124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91260e+04   -5.68333e+06    1.13221e+06   -4.55113e+06    5.30743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10361e+02   -2.13330e+02   -4.25183e+01    5.13364e-06


DD  step 38914999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       38915000    77830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20391e+04    6.09258e+04    4.05373e+04    3.55411e+03   -9.52755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92875e+04    3.39428e+05    9.14384e+05   -5.64807e+04   -7.05189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91203e+04   -5.67862e+06    1.12909e+06   -4.54953e+06    5.30874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.13068e+02    4.04085e+00    5.10653e-06


DD  step 38919999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       38920000    77840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21633e+04    6.16547e+04    4.05459e+04    3.61247e+03   -9.54725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89289e+04    3.39289e+05    9.15340e+05   -5.64489e+04   -7.06080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89979e+04   -5.68626e+06    1.13104e+06   -4.55521e+06    5.31005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.12829e+02   -6.10487e+01    5.06367e-06


DD  step 38924999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       38925000    77850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16127e+04    6.11917e+04    4.03716e+04    3.74725e+03   -9.58674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93367e+04    3.39721e+05    9.12874e+05   -5.64801e+04   -7.05511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92055e+04   -5.68312e+06    1.13231e+06   -4.55081e+06    5.31130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.13064e+02   -1.30976e+01    4.97400e-06


DD  step 38929999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       38930000    77860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18093e+04    6.07472e+04    4.02243e+04    3.39692e+03   -9.42134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92923e+04    3.39028e+05    9.13230e+05   -5.64591e+04   -7.05620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93897e+04   -5.68496e+06    1.12941e+06   -4.55555e+06    5.31253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.12905e+02   -4.94148e+01    5.00421e-06


DD  step 38934999  vol min/aver 0.717  load imb.: force  3.5%  pme mesh/force 0.597
           Step           Time
       38935000    77870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17737e+04    6.06900e+04    4.03620e+04    3.60157e+03   -9.56851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91163e+04    3.39685e+05    9.14942e+05   -5.64758e+04   -7.05864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90159e+04   -5.68550e+06    1.13014e+06   -4.55536e+06    5.31379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.13031e+02   -3.81058e+01    5.13243e-06


DD  step 38939999  vol min/aver 0.720  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       38940000    77880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16099e+04    6.07687e+04    4.02085e+04    3.78176e+03   -9.50772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94807e+04    3.39907e+05    9.17240e+05   -5.64958e+04   -7.06059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92184e+04   -5.68438e+06    1.13127e+06   -4.55312e+06    5.31508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.13182e+02    1.71688e+01    5.11167e-06


DD  step 38944999  vol min/aver 0.694  load imb.: force  5.5%  pme mesh/force 0.600
           Step           Time
       38945000    77890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17647e+04    6.08195e+04    4.02152e+04    3.53988e+03   -9.54337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92973e+04    3.39831e+05    9.15141e+05   -5.64654e+04   -7.05892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91393e+04   -5.68519e+06    1.13049e+06   -4.55469e+06    5.31639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.12953e+02   -1.98604e+01    5.06473e-06


DD  step 38949999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       38950000    77900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20604e+04    6.07074e+04    4.04316e+04    3.67464e+03   -9.47686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90972e+04    3.39586e+05    9.15209e+05   -5.64452e+04   -7.06071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89770e+04   -5.68689e+06    1.13014e+06   -4.55676e+06    5.31757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.12801e+02   -9.08828e+01    4.91316e-06


DD  step 38954999  vol min/aver 0.701  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       38955000    77910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17239e+04    6.07701e+04    4.00030e+04    3.72255e+03   -9.56615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93775e+04    3.39173e+05    9.17193e+05   -5.65276e+04   -7.06362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92074e+04   -5.68855e+06    1.12989e+06   -4.55866e+06    5.31890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.13422e+02    1.69867e+01    4.94228e-06


DD  step 38959999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       38960000    77920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20652e+04    6.04862e+04    4.01124e+04    3.54012e+03   -9.40860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94676e+04    3.38751e+05    9.17102e+05   -5.64818e+04   -7.06037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94767e+04   -5.68526e+06    1.13121e+06   -4.55406e+06    5.32012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.13077e+02    5.98297e-01    5.07895e-06


DD  step 38964999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       38965000    77930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21384e+04    6.12988e+04    4.03819e+04    3.58713e+03   -9.55936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92083e+04    3.38983e+05    9.19443e+05   -5.64931e+04   -7.06193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91895e+04   -5.68375e+06    1.13314e+06   -4.55061e+06    5.32142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10616e+02   -2.13161e+02    7.62498e+00    5.04077e-06


DD  step 38969999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.593
           Step           Time
       38970000    77940.00000

Writing checkpoint, step 38970000 at Mon Jan 16 08:34:29 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19020e+04    6.07818e+04    4.08530e+04    3.70483e+03   -9.47783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92865e+04    3.39279e+05    9.12304e+05   -5.64504e+04   -7.05353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87998e+04   -5.68255e+06    1.13418e+06   -4.54837e+06    5.32270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10902e+02   -2.12840e+02   -4.71906e+01    5.04513e-06


DD  step 38974999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       38975000    77950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16372e+04    6.04423e+04    4.02579e+04    3.52965e+03   -9.55314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92333e+04    3.39330e+05    9.18513e+05   -5.64801e+04   -7.06169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90695e+04   -5.68571e+06    1.13022e+06   -4.55549e+06    5.32394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.13064e+02    2.98290e+01    5.05762e-06


DD  step 38979999  vol min/aver 0.672  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       38980000    77960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.08136e+04    4.04430e+04    3.64605e+03   -9.65337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96266e+04    3.39526e+05    9.12922e+05   -5.64282e+04   -7.05640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95799e+04   -5.68430e+06    1.12986e+06   -4.55444e+06    5.32521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.12673e+02   -8.69257e+00    5.03307e-06


DD  step 38984999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       38985000    77970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19239e+04    6.07238e+04    4.07091e+04    3.54942e+03   -9.62160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92917e+04    3.39661e+05    9.13784e+05   -5.64804e+04   -7.05813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91295e+04   -5.68546e+06    1.12996e+06   -4.55550e+06    5.32640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.13066e+02   -3.29007e+01    5.09520e-06


DD  step 38989999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.579
           Step           Time
       38990000    77980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14577e+04    6.13176e+04    4.05715e+04    3.76652e+03   -9.62895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94233e+04    3.39764e+05    9.21766e+05   -5.64422e+04   -7.06640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93253e+04   -5.68508e+06    1.13190e+06   -4.55318e+06    5.32775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.12778e+02    9.05615e+01    4.97715e-06


DD  step 38994999  vol min/aver 0.700  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       38995000    77990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21244e+04    6.04289e+04    4.02529e+04    3.65075e+03   -9.47275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93772e+04    3.39339e+05    9.17731e+05   -5.65011e+04   -7.05619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92505e+04   -5.68001e+06    1.12944e+06   -4.55057e+06    5.32893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.13222e+02    4.37564e+01    4.95783e-06


DD  step 38999999  vol min/aver 0.692  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       39000000    78000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18283e+04    6.13978e+04    4.02342e+04    3.76084e+03   -9.41455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92587e+04    3.38647e+05    9.14967e+05   -5.65072e+04   -7.05702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92063e+04   -5.68364e+06    1.13064e+06   -4.55300e+06    5.33024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.13268e+02   -1.98756e+01    5.05538e-06


DD  step 39004999  vol min/aver 0.717  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       39005000    78010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19360e+04    6.09289e+04    4.03874e+04    3.68036e+03   -9.54845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91607e+04    3.39224e+05    9.16276e+05   -5.65158e+04   -7.05944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91986e+04   -5.68471e+06    1.13000e+06   -4.55471e+06    5.33153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.13333e+02   -5.93245e+00    5.06134e-06


DD  step 39009999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       39010000    78020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21516e+04    6.10278e+04    4.04844e+04    3.51604e+03   -9.66999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90897e+04    3.39381e+05    9.19046e+05   -5.65179e+04   -7.06375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91253e+04   -5.68611e+06    1.13267e+06   -4.55344e+06    5.33280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.13349e+02    6.87317e-01    4.96624e-06


DD  step 39014999  vol min/aver 0.693  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
       39015000    78030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15826e+04    6.12386e+04    4.03216e+04    3.64852e+03   -9.39288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90897e+04    3.40190e+05    9.18252e+05   -5.64812e+04   -7.05895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92592e+04   -5.68125e+06    1.13202e+06   -4.54923e+06    5.33405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.13072e+02    2.14068e+01    5.04835e-06


DD  step 39019999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       39020000    78040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19062e+04    6.05993e+04    4.05367e+04    3.78363e+03   -9.53719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94450e+04    3.39920e+05    9.14202e+05   -5.65110e+04   -7.05413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91324e+04   -5.68065e+06    1.13114e+06   -4.54951e+06    5.33532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.13297e+02    2.85696e+01    5.01740e-06


DD  step 39024999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       39025000    78050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21230e+04    6.03571e+04    4.01787e+04    3.80291e+03   -9.50820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92733e+04    3.39307e+05    9.14981e+05   -5.63660e+04   -7.05709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94695e+04   -5.68347e+06    1.13035e+06   -4.55312e+06    5.33656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.12205e+02   -7.43047e+01    5.01992e-06


DD  step 39029999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       39030000    78060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17523e+04    6.03469e+04    3.99944e+04    3.57366e+03   -9.46460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93058e+04    3.39845e+05    9.18905e+05   -5.65458e+04   -7.06346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90543e+04   -5.68670e+06    1.12997e+06   -4.55672e+06    5.33787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.13559e+02    3.09718e+01    5.06104e-06


DD  step 39034999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       39035000    78070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20174e+04    6.16164e+04    4.03478e+04    3.76706e+03   -9.29744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92842e+04    3.38954e+05    9.11722e+05   -5.63757e+04   -7.05268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94359e+04   -5.68121e+06    1.13365e+06   -4.54756e+06    5.33912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10756e+02   -2.12278e+02   -6.35184e+01    5.14380e-06


DD  step 39039999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.587
           Step           Time
       39040000    78080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    6.01428e+04    4.02941e+04    3.57354e+03   -9.48495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90523e+04    3.39115e+05    9.19454e+05   -5.64856e+04   -7.06539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93139e+04   -5.68869e+06    1.12699e+06   -4.56170e+06    5.34040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08931e+02   -2.13105e+02    4.77509e-01    4.96073e-06


DD  step 39044999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       39045000    78090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23499e+04    6.15304e+04    4.03041e+04    3.62388e+03   -9.38847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91252e+04    3.37891e+05    9.17395e+05   -5.64488e+04   -7.05756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89060e+04   -5.68228e+06    1.12917e+06   -4.55311e+06    5.34168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09529e+02   -2.12828e+02   -9.24889e+00    5.08427e-06


DD  step 39049999  vol min/aver 0.685  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
       39050000    78100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23980e+04    6.08265e+04    4.02068e+04    3.66625e+03   -9.37194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94057e+04    3.39015e+05    9.13848e+05   -5.64326e+04   -7.05574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93258e+04   -5.68286e+06    1.13171e+06   -4.55115e+06    5.34293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.12706e+02   -3.54766e+01    5.05885e-06


DD  step 39054999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.569
           Step           Time
       39055000    78110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21053e+04    6.07113e+04    4.04005e+04    3.75040e+03   -9.64631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93449e+04    3.38465e+05    9.21107e+05   -5.64719e+04   -7.06559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93274e+04   -5.68650e+06    1.12988e+06   -4.55662e+06    5.34418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.13002e+02    4.18793e+01    5.02810e-06


DD  step 39059999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.593
           Step           Time
       39060000    78120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24640e+04    6.12505e+04    4.03244e+04    3.61958e+03   -9.47985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90798e+04    3.39514e+05    9.18880e+05   -5.64095e+04   -7.06083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95536e+04   -5.68204e+06    1.13507e+06   -4.54697e+06    5.34544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11146e+02   -2.12532e+02   -1.53040e+01    5.10901e-06


DD  step 39064999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       39065000    78130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19772e+04    6.10209e+04    4.03949e+04    3.52776e+03   -9.46208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90951e+04    3.38465e+05    9.18186e+05   -5.64946e+04   -7.06376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88155e+04   -5.68824e+06    1.13268e+06   -4.55556e+06    5.34667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.13173e+02   -9.71802e-01    5.00055e-06


DD  step 39069999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       39070000    78140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17016e+04    6.08929e+04    4.02454e+04    3.54714e+03   -9.55508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93764e+04    3.39609e+05    9.13684e+05   -5.64583e+04   -7.05549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88506e+04   -5.68359e+06    1.13192e+06   -4.55167e+06    5.34800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.12900e+02   -3.47470e+00    5.03196e-06


DD  step 39074999  vol min/aver 0.699  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
       39075000    78150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18019e+04    6.08440e+04    4.03487e+04    3.54690e+03   -9.60527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90841e+04    3.39361e+05    9.18653e+05   -5.64466e+04   -7.06477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92366e+04   -5.68794e+06    1.13056e+06   -4.55738e+06    5.34922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.12811e+02   -1.38155e+01    5.05745e-06


DD  step 39079999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       39080000    78160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18823e+04    6.00322e+04    4.02714e+04    3.62224e+03   -9.47396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92664e+04    3.38806e+05    9.18123e+05   -5.64467e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90020e+04   -5.68739e+06    1.12793e+06   -4.55946e+06    5.35046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.12812e+02   -4.54825e+00    4.97839e-06


DD  step 39084999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.567
           Step           Time
       39085000    78170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18234e+04    6.11083e+04    4.01940e+04    3.63739e+03   -9.48182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94085e+04    3.39309e+05    9.12224e+05   -5.65082e+04   -7.05572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95597e+04   -5.68444e+06    1.13114e+06   -4.55330e+06    5.35177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.13276e+02   -4.33517e+01    5.05880e-06


DD  step 39089999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.593
           Step           Time
       39090000    78180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21120e+04    6.04622e+04    4.02319e+04    3.35146e+03   -9.55246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94181e+04    3.38541e+05    9.17552e+05   -5.64385e+04   -7.06428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91288e+04   -5.68947e+06    1.12673e+06   -4.56274e+06    5.35308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08860e+02   -2.12750e+02   -7.61681e+00    4.94761e-06


DD  step 39094999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       39095000    78190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17079e+04    6.07048e+04    4.01531e+04    3.69402e+03   -9.34542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93965e+04    3.38896e+05    9.12247e+05   -5.64278e+04   -7.05311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91589e+04   -5.68293e+06    1.13177e+06   -4.55115e+06    5.35427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.12670e+02   -2.16571e+01    5.05274e-06


DD  step 39099999  vol min/aver 0.701  load imb.: force  4.0%  pme mesh/force 0.590
           Step           Time
       39100000    78200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18029e+04    6.08709e+04    4.05421e+04    3.66658e+03   -9.52722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94104e+04    3.38425e+05    9.15585e+05   -5.64926e+04   -7.05472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93686e+04   -5.68107e+06    1.13078e+06   -4.55029e+06    5.35560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.13158e+02   -4.91309e+00    4.99769e-06


DD  step 39104999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       39105000    78210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13574e+04    6.03474e+04    4.04702e+04    3.60731e+03   -9.55430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93803e+04    3.39658e+05    9.19621e+05   -5.64342e+04   -7.06578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90512e+04   -5.68828e+06    1.13217e+06   -4.55611e+06    5.35680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.12718e+02    3.13412e+01    5.05082e-06


DD  step 39109999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.545
           Step           Time
       39110000    78220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22168e+04    6.03636e+04    4.02085e+04    3.60537e+03   -9.26596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94544e+04    3.39113e+05    9.13463e+05   -5.64872e+04   -7.05580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91566e+04   -5.68398e+06    1.13123e+06   -4.55274e+06    5.35812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.13117e+02   -1.56579e+01    5.00622e-06


DD  step 39114999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       39115000    78230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18785e+04    6.08532e+04    4.08006e+04    3.58585e+03   -9.55233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94198e+04    3.40118e+05    9.16008e+05   -5.64829e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90696e+04   -5.68482e+06    1.13219e+06   -4.55264e+06    5.35933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.13085e+02   -5.95839e+00    5.09499e-06


DD  step 39119999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       39120000    78240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18020e+04    6.02184e+04    4.03837e+04    3.83886e+03   -9.53325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94757e+04    3.40154e+05    9.19366e+05   -5.64626e+04   -7.06185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93453e+04   -5.68326e+06    1.12999e+06   -4.55327e+06    5.36066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.12932e+02    4.34692e+01    5.06116e-06


DD  step 39124999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       39125000    78250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19264e+04    6.04354e+04    4.03976e+04    3.71623e+03   -9.53405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92327e+04    3.39141e+05    9.16777e+05   -5.65050e+04   -7.05843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91323e+04   -5.68371e+06    1.13237e+06   -4.55134e+06    5.36186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.13251e+02    5.17422e+00    5.08702e-06


DD  step 39129999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       39130000    78260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22154e+04    6.11606e+04    4.02852e+04    3.66517e+03   -9.44683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90318e+04    3.39005e+05    9.17965e+05   -5.65126e+04   -7.05960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94842e+04   -5.68275e+06    1.13056e+06   -4.55219e+06    5.36320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.13308e+02   -1.17173e+01    4.99340e-06


DD  step 39134999  vol min/aver 0.699  load imb.: force  3.9%  pme mesh/force 0.574
           Step           Time
       39135000    78270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23761e+04    6.02108e+04    4.01429e+04    3.56584e+03   -9.67508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92622e+04    3.39175e+05    9.18690e+05   -5.65438e+04   -7.06762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92151e+04   -5.69120e+06    1.13308e+06   -4.55812e+06    5.36439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.13544e+02   -3.18842e+00    5.08612e-06


DD  step 39139999  vol min/aver 0.671  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       39140000    78280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19693e+04    6.02903e+04    4.02254e+04    3.69941e+03   -9.53548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94230e+04    3.39343e+05    9.17557e+05   -5.65164e+04   -7.06163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90863e+04   -5.68609e+06    1.12991e+06   -4.55618e+06    5.36567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.13337e+02    1.94486e+01    5.11855e-06


DD  step 39144999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       39145000    78290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19001e+04    6.09763e+04    4.01764e+04    3.49785e+03   -9.52008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93804e+04    3.39221e+05    9.15490e+05   -5.65248e+04   -7.05826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91197e+04   -5.68455e+06    1.13065e+06   -4.55389e+06    5.36705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.13401e+02    6.24561e+00    5.10913e-06

Writing checkpoint, step 39146850 at Mon Jan 16 08:49:29 2023



DD  step 39149999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
       39150000    78300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19934e+04    6.07888e+04    4.01599e+04    3.57204e+03   -9.29187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92682e+04    3.39461e+05    9.16802e+05   -5.64529e+04   -7.06417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93936e+04   -5.68848e+06    1.13188e+06   -4.55660e+06    5.36830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.12859e+02   -3.20687e+01    5.06704e-06


DD  step 39154999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       39155000    78310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19361e+04    6.06273e+04    4.01188e+04    3.60909e+03   -9.48386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92962e+04    3.38465e+05    9.15865e+05   -5.64977e+04   -7.05874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88162e+04   -5.68598e+06    1.12838e+06   -4.55760e+06    5.36952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.13197e+02    8.73306e-01    4.97454e-06


DD  step 39159999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       39160000    78320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17863e+04    6.09345e+04    4.00394e+04    3.76236e+03   -9.36248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90949e+04    3.39433e+05    9.16574e+05   -5.64957e+04   -7.05854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91983e+04   -5.68357e+06    1.12741e+06   -4.55616e+06    5.37089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09047e+02   -2.13181e+02   -5.90668e-02    5.00804e-06


DD  step 39164999  vol min/aver 0.681  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       39165000    78330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19349e+04    6.04689e+04    4.06063e+04    3.76977e+03   -9.53778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94842e+04    3.39559e+05    9.18942e+05   -5.64687e+04   -7.06653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92848e+04   -5.68849e+06    1.13162e+06   -4.55687e+06    5.37210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.12978e+02    3.15838e+01    5.05444e-06


DD  step 39169999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       39170000    78340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18018e+04    6.06884e+04    3.98921e+04    3.51392e+03   -9.48219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94171e+04    3.39203e+05    9.20594e+05   -5.63873e+04   -7.06331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94053e+04   -5.68466e+06    1.13044e+06   -4.55422e+06    5.37345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.12365e+02    5.64182e+01    5.06745e-06


DD  step 39174999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       39175000    78350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20909e+04    6.06391e+04    4.04150e+04    3.58023e+03   -9.53562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92603e+04    3.39696e+05    9.17258e+05   -5.64052e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91778e+04   -5.68312e+06    1.13244e+06   -4.55067e+06    5.37461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.12500e+02    3.69495e+00    5.14931e-06


DD  step 39179999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       39180000    78360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19648e+04    6.11372e+04    4.02770e+04    3.63741e+03   -9.45704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93110e+04    3.39045e+05    9.16061e+05   -5.64698e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92441e+04   -5.68328e+06    1.13045e+06   -4.55283e+06    5.37596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.12986e+02   -1.26782e+01    5.12378e-06


DD  step 39184999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       39185000    78370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19917e+04    6.12950e+04    4.03414e+04    3.62681e+03   -9.41082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93240e+04    3.38763e+05    9.13942e+05   -5.65367e+04   -7.05738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95181e+04   -5.68453e+06    1.12899e+06   -4.55554e+06    5.37725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.13490e+02    1.56220e+01    5.18767e-06


DD  step 39189999  vol min/aver 0.681  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       39190000    78380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20775e+04    6.09479e+04    4.05697e+04    3.66745e+03   -9.50777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92603e+04    3.38960e+05    9.14349e+05   -5.64969e+04   -7.05351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93629e+04   -5.68032e+06    1.13377e+06   -4.54655e+06    5.37848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.13190e+02   -8.69635e+00    5.09218e-06


DD  step 39194999  vol min/aver 0.693  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       39195000    78390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17908e+04    6.09826e+04    4.03421e+04    3.62084e+03   -9.46739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95526e+04    3.38758e+05    9.16665e+05   -5.64995e+04   -7.05714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95310e+04   -5.68186e+06    1.13334e+06   -4.54852e+06    5.37973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.13210e+02    3.29070e+01    5.10971e-06


DD  step 39199999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       39200000    78400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20631e+04    6.14035e+04    4.04950e+04    3.76794e+03   -9.52789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93937e+04    3.38317e+05    9.14776e+05   -5.65152e+04   -7.05563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91446e+04   -5.68231e+06    1.13322e+06   -4.54908e+06    5.38100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.13328e+02    3.21812e+00    5.15599e-06


DD  step 39204999  vol min/aver 0.694  load imb.: force  3.5%  pme mesh/force 0.566
           Step           Time
       39205000    78410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21377e+04    6.10940e+04    4.04966e+04    3.54372e+03   -9.40162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93953e+04    3.38499e+05    9.16179e+05   -5.64477e+04   -7.05683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90807e+04   -5.68226e+06    1.13173e+06   -4.55052e+06    5.38230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.12820e+02   -7.90727e+00    5.05962e-06


DD  step 39209999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       39210000    78420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20065e+04    6.06906e+04    4.08210e+04    3.82288e+03   -9.51487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93583e+04    3.38778e+05    9.19678e+05   -5.64486e+04   -7.06397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90873e+04   -5.68569e+06    1.13460e+06   -4.55109e+06    5.38349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11018e+02   -2.12827e+02    1.39325e+01    5.10343e-06


DD  step 39214999  vol min/aver 0.721  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       39215000    78430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19478e+04    6.09094e+04    4.01473e+04    3.51604e+03   -9.25874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93697e+04    3.39988e+05    9.18232e+05   -5.64432e+04   -7.06184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92819e+04   -5.68415e+06    1.13176e+06   -4.55240e+06    5.38493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.12786e+02    1.63297e+01    5.07879e-06


DD  step 39219999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       39220000    78440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17332e+04    6.09945e+04    4.06397e+04    3.58760e+03   -9.41906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94237e+04    3.39208e+05    9.15974e+05   -5.65058e+04   -7.05918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92965e+04   -5.68425e+06    1.13399e+06   -4.55026e+06    5.38610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.13258e+02    2.47870e+01    5.18116e-06


DD  step 39224999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       39225000    78450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16954e+04    6.12336e+04    4.03387e+04    3.78456e+03   -9.52542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92963e+04    3.39505e+05    9.12834e+05   -5.64147e+04   -7.05134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93653e+04   -5.67922e+06    1.13177e+06   -4.54745e+06    5.38741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.12571e+02   -3.89983e+01    5.15079e-06


DD  step 39229999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       39230000    78460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18962e+04    6.05256e+04    4.03835e+04    3.53932e+03   -9.49273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94686e+04    3.38720e+05    9.15200e+05   -5.65003e+04   -7.05897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89566e+04   -5.68628e+06    1.13171e+06   -4.55456e+06    5.38868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.13216e+02   -1.59139e+01    5.08770e-06


DD  step 39234999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       39235000    78470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21600e+04    6.08298e+04    4.04502e+04    3.69043e+03   -9.35234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93318e+04    3.38738e+05    9.17627e+05   -5.64660e+04   -7.06138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94326e+04   -5.68494e+06    1.13196e+06   -4.55298e+06    5.39006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.12957e+02    1.24110e+01    5.13456e-06


DD  step 39239999  vol min/aver 0.684  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       39240000    78480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20206e+04    6.07407e+04    4.02182e+04    3.51980e+03   -9.30647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93231e+04    3.38584e+05    9.17994e+05   -5.64235e+04   -7.06102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91320e+04   -5.68521e+06    1.13168e+06   -4.55354e+06    5.39121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.12637e+02   -4.10914e+01    5.05019e-06


DD  step 39244999  vol min/aver 0.697  load imb.: force  2.4%  pme mesh/force 0.580
           Step           Time
       39245000    78490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19722e+04    6.08121e+04    4.04633e+04    3.47290e+03   -9.51462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90298e+04    3.38575e+05    9.13452e+05   -5.63965e+04   -7.05308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92807e+04   -5.68194e+06    1.12990e+06   -4.55204e+06    5.39252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.12434e+02   -5.98609e+01    5.13264e-06


DD  step 39249999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       39250000    78500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18702e+04    6.05419e+04    4.03848e+04    3.62060e+03   -9.35039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94618e+04    3.39066e+05    9.14332e+05   -5.64159e+04   -7.05737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93597e+04   -5.68450e+06    1.13084e+06   -4.55365e+06    5.39385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.12580e+02   -4.77086e+01    5.08584e-06


DD  step 39254999  vol min/aver 0.712  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       39255000    78510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.27216e+04    6.07442e+04    4.01909e+04    3.63530e+03   -9.39502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90494e+04    3.39417e+05    9.19699e+05   -5.63922e+04   -7.06211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93188e+04   -5.68312e+06    1.13248e+06   -4.55063e+06    5.39509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.12402e+02   -2.30544e+01    5.16296e-06


DD  step 39259999  vol min/aver 0.692  load imb.: force  2.2%  pme mesh/force 0.569
           Step           Time
       39260000    78520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19063e+04    6.09334e+04    3.99803e+04    3.58756e+03   -9.47529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90721e+04    3.39148e+05    9.12891e+05   -5.63613e+04   -7.05595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96832e+04   -5.68458e+06    1.12894e+06   -4.55564e+06    5.39637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.12170e+02   -7.35529e+01    5.10450e-06


DD  step 39264999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       39265000    78530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20304e+04    6.06594e+04    4.01803e+04    3.70255e+03   -9.37077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92914e+04    3.39628e+05    9.17081e+05   -5.65767e+04   -7.06085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92255e+04   -5.68500e+06    1.12972e+06   -4.55528e+06    5.39769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.13793e+02    3.58177e+01    5.00300e-06


DD  step 39269999  vol min/aver 0.697  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       39270000    78540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19752e+04    6.10767e+04    4.02253e+04    3.76291e+03   -9.48999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92983e+04    3.39994e+05    9.12986e+05   -5.64285e+04   -7.05631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92048e+04   -5.68371e+06    1.12952e+06   -4.55419e+06    5.39895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.12675e+02   -6.34059e+01    5.10087e-06


DD  step 39274999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       39275000    78550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19310e+04    6.03003e+04    4.06214e+04    3.76050e+03   -9.60634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93050e+04    3.38987e+05    9.19122e+05   -5.64935e+04   -7.06264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91151e+04   -5.68560e+06    1.13139e+06   -4.55421e+06    5.40017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.13165e+02    3.94651e+01    5.12193e-06


DD  step 39279999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       39280000    78560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17687e+04    6.05941e+04    4.00278e+04    3.77577e+03   -9.41053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91676e+04    3.39713e+05    9.15919e+05   -5.64526e+04   -7.05656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94222e+04   -5.68203e+06    1.12858e+06   -4.55345e+06    5.40142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.12857e+02   -2.46861e+01    5.04066e-06


DD  step 39284999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       39285000    78570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19757e+04    6.13237e+04    4.01268e+04    3.83446e+03   -9.73611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92695e+04    3.39797e+05    9.18074e+05   -5.64895e+04   -7.05815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93788e+04   -5.68060e+06    1.13154e+06   -4.54905e+06    5.40271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.13134e+02    2.55150e+01    5.11006e-06


DD  step 39289999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       39290000    78580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19917e+04    6.11188e+04    4.03110e+04    3.70153e+03   -9.33372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92947e+04    3.38571e+05    9.18458e+05   -5.64976e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95621e+04   -5.68066e+06    1.13174e+06   -4.54893e+06    5.40401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.13196e+02    3.73190e+01    5.06646e-06


DD  step 39294999  vol min/aver 0.677  load imb.: force  4.1%  pme mesh/force 0.557
           Step           Time
       39295000    78590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23355e+04    5.98902e+04    4.02869e+04    3.53616e+03   -9.40547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92764e+04    3.39069e+05    9.15690e+05   -5.64885e+04   -7.05628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92891e+04   -5.68280e+06    1.12972e+06   -4.55308e+06    5.40518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.13127e+02   -5.19214e+00    5.09935e-06


DD  step 39299999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       39300000    78600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20688e+04    6.04882e+04    4.03664e+04    3.68948e+03   -9.62866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95141e+04    3.39346e+05    9.14000e+05   -5.65078e+04   -7.05690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91011e+04   -5.68446e+06    1.13158e+06   -4.55288e+06    5.40645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.13273e+02   -6.09251e+00    5.13514e-06


DD  step 39304999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.569
           Step           Time
       39305000    78610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17411e+04    6.08422e+04    4.04957e+04    3.52979e+03   -9.63904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92675e+04    3.39026e+05    9.21472e+05   -5.65283e+04   -7.06638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92025e+04   -5.68698e+06    1.13151e+06   -4.55546e+06    5.40774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.13427e+02    2.97425e+01    5.23744e-06


DD  step 39309999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       39310000    78620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17778e+04    6.08656e+04    4.03425e+04    3.71171e+03   -9.56133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93322e+04    3.39103e+05    9.17721e+05   -5.64450e+04   -7.05727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89925e+04   -5.68143e+06    1.13046e+06   -4.55097e+06    5.40899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.12799e+02    2.83343e+01    5.07354e-06


DD  step 39314999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       39315000    78630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15213e+04    6.10192e+04    4.04939e+04    3.69130e+03   -9.43129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95456e+04    3.39497e+05    9.14356e+05   -5.64020e+04   -7.05581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91391e+04   -5.68238e+06    1.12942e+06   -4.55296e+06    5.41024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.12476e+02   -7.82463e+00    5.16281e-06


DD  step 39319999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       39320000    78640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18964e+04    6.04802e+04    4.01659e+04    3.54821e+03   -9.47362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92835e+04    3.39718e+05    9.13798e+05   -5.65361e+04   -7.05682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92948e+04   -5.68464e+06    1.12921e+06   -4.55543e+06    5.41146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.13486e+02   -2.37646e+01    5.07354e-06

Writing checkpoint, step 39324000 at Mon Jan 16 09:04:29 2023



DD  step 39324999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.591
           Step           Time
       39325000    78650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    6.07004e+04    4.06695e+04    3.86474e+03   -9.58240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94860e+04    3.39829e+05    9.16097e+05   -5.64306e+04   -7.05500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90535e+04   -5.67960e+06    1.13046e+06   -4.54914e+06    5.41282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.12691e+02   -1.27596e+01    5.15051e-06


DD  step 39329999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       39330000    78660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14419e+04    6.03130e+04    4.00666e+04    3.62495e+03   -9.63332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96852e+04    3.39356e+05    9.19591e+05   -5.64805e+04   -7.05898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91331e+04   -5.68188e+06    1.12816e+06   -4.55372e+06    5.41401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09252e+02   -2.13067e+02    8.37106e+01    5.11510e-06


DD  step 39334999  vol min/aver 0.700  load imb.: force  4.9%  pme mesh/force 0.598
           Step           Time
       39335000    78670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26193e+04    6.17084e+04    4.01660e+04    3.68005e+03   -9.51819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92785e+04    3.38718e+05    9.13851e+05   -5.64512e+04   -7.05238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93291e+04   -5.67900e+06    1.13240e+06   -4.54660e+06    5.41534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.12846e+02   -1.98135e+01    5.04886e-06


DD  step 39339999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       39340000    78680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19265e+04    5.99455e+04    4.01696e+04    3.65111e+03   -9.51861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93668e+04    3.40161e+05    9.16998e+05   -5.63799e+04   -7.05822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95519e+04   -5.68234e+06    1.12905e+06   -4.55330e+06    5.41654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.12309e+02    1.86494e+01    5.19309e-06


DD  step 39344999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       39345000    78690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21943e+04    6.05146e+04    3.98327e+04    3.61166e+03   -9.60915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92780e+04    3.39506e+05    9.16390e+05   -5.63510e+04   -7.05648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91296e+04   -5.68199e+06    1.12949e+06   -4.55249e+06    5.41775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.12092e+02   -4.35399e+01    5.14150e-06


DD  step 39349999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.563
           Step           Time
       39350000    78700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15145e+04    6.08467e+04    4.01744e+04    3.51257e+03   -9.80735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94193e+04    3.39252e+05    9.18649e+05   -5.64733e+04   -7.06111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92099e+04   -5.68482e+06    1.12935e+06   -4.55547e+06    5.41909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.13013e+02    3.95449e+01    5.12643e-06


DD  step 39354999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       39355000    78710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19493e+04    6.10018e+04    4.02020e+04    3.68804e+03   -9.48774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91820e+04    3.38671e+05    9.15744e+05   -5.64822e+04   -7.06034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91205e+04   -5.68675e+06    1.12893e+06   -4.55782e+06    5.42028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.13080e+02   -2.86111e+01    5.11890e-06


DD  step 39359999  vol min/aver 0.691  load imb.: force  4.9%  pme mesh/force 0.605
           Step           Time
       39360000    78720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18318e+04    6.01397e+04    4.02476e+04    3.85183e+03   -9.37370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92408e+04    3.39674e+05    9.18136e+05   -5.64602e+04   -7.06308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94889e+04   -5.68631e+06    1.13047e+06   -4.55583e+06    5.42149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.12914e+02    2.53355e+01    5.11427e-06


DD  step 39364999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       39365000    78730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19213e+04    6.06981e+04    4.00004e+04    3.70108e+03   -9.51417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91415e+04    3.40023e+05    9.17650e+05   -5.64535e+04   -7.06456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93876e+04   -5.68800e+06    1.13150e+06   -4.55650e+06    5.42284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.12863e+02   -3.79078e+01    5.05364e-06


DD  step 39369999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       39370000    78740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21029e+04    6.06873e+04    4.00638e+04    3.71155e+03   -9.55133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92452e+04    3.39637e+05    9.14021e+05   -5.64118e+04   -7.05734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93210e+04   -5.68451e+06    1.13096e+06   -4.55356e+06    5.42401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.12549e+02   -8.20599e+01    5.12852e-06


DD  step 39374999  vol min/aver 0.692  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       39375000    78750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21645e+04    6.08671e+04    4.00147e+04    3.65871e+03   -9.57282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92554e+04    3.38930e+05    9.13876e+05   -5.64536e+04   -7.05229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96592e+04   -5.67990e+06    1.13034e+06   -4.54955e+06    5.42538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.12864e+02   -4.84373e+01    5.13007e-06


DD  step 39379999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       39380000    78760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17668e+04    6.04218e+04    4.05270e+04    3.62543e+03   -9.43003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94549e+04    3.38811e+05    9.18237e+05   -5.64313e+04   -7.06056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92096e+04   -5.68437e+06    1.13083e+06   -4.55354e+06    5.42661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.12696e+02   -2.21367e+00    5.14716e-06


DD  step 39384999  vol min/aver 0.689  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       39385000    78770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22943e+04    6.10805e+04    4.00023e+04    3.64166e+03   -9.54093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92092e+04    3.38823e+05    9.15565e+05   -5.64845e+04   -7.05843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94258e+04   -5.68441e+06    1.12781e+06   -4.55660e+06    5.42800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09157e+02   -2.13097e+02   -1.88872e+01    5.12852e-06


DD  step 39389999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       39390000    78780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13465e+04    6.10465e+04    4.04037e+04    3.62968e+03   -9.46084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92334e+04    3.39516e+05    9.11498e+05   -5.65304e+04   -7.05450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92524e+04   -5.68456e+06    1.13037e+06   -4.55420e+06    5.42923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.13443e+02   -4.63333e+01    5.11243e-06


DD  step 39394999  vol min/aver 0.675  load imb.: force  4.0%  pme mesh/force 0.595
           Step           Time
       39395000    78790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17737e+04    6.03421e+04    4.00542e+04    3.51966e+03   -9.58366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93860e+04    3.39102e+05    9.12700e+05   -5.64542e+04   -7.05744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94034e+04   -5.68720e+06    1.13162e+06   -4.55557e+06    5.43043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.12869e+02   -4.74591e+01    5.09827e-06


DD  step 39399999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.568
           Step           Time
       39400000    78800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24301e+04    6.04616e+04    4.02331e+04    3.66863e+03   -9.60521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92105e+04    3.39686e+05    9.14518e+05   -5.64807e+04   -7.05865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92495e+04   -5.68527e+06    1.12816e+06   -4.55712e+06    5.43176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09251e+02   -2.13068e+02   -8.85358e+01    5.12230e-06


DD  step 39404999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       39405000    78810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18468e+04    5.98971e+04    4.01548e+04    3.69596e+03   -9.46512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94333e+04    3.39733e+05    9.19642e+05   -5.65132e+04   -7.06315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92193e+04   -5.68551e+06    1.12833e+06   -4.55718e+06    5.43304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.13313e+02    5.00431e+01    5.04559e-06


DD  step 39409999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       39410000    78820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20299e+04    6.09827e+04    4.00417e+04    3.69167e+03   -9.50268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93379e+04    3.38872e+05    9.15653e+05   -5.65201e+04   -7.05879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97897e+04   -5.68441e+06    1.13142e+06   -4.55299e+06    5.43435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.13365e+02    4.29654e+00    5.21915e-06


DD  step 39414999  vol min/aver 0.697  load imb.: force  4.2%  pme mesh/force 0.586
           Step           Time
       39415000    78830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15177e+04    6.03066e+04    4.05941e+04    3.57055e+03   -9.55756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94412e+04    3.39346e+05    9.14533e+05   -5.64519e+04   -7.05805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91622e+04   -5.68559e+06    1.13009e+06   -4.55550e+06    5.43556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.12851e+02   -2.63796e+01    5.11874e-06


DD  step 39419999  vol min/aver 0.693  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       39420000    78840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18333e+04    6.11624e+04    4.04600e+04    3.70415e+03   -9.61099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91739e+04    3.39292e+05    9.15587e+05   -5.65125e+04   -7.05881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92645e+04   -5.68445e+06    1.13117e+06   -4.55329e+06    5.43689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.13308e+02    2.48186e+01    5.06135e-06


DD  step 39424999  vol min/aver 0.705  load imb.: force  5.2%  pme mesh/force 0.609
           Step           Time
       39425000    78850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18597e+04    6.06358e+04    4.05405e+04    3.56705e+03   -9.62346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93322e+04    3.39781e+05    9.12929e+05   -5.64401e+04   -7.05288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94267e+04   -5.68087e+06    1.13082e+06   -4.55005e+06    5.43815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.12763e+02   -1.70601e+01    5.15556e-06


DD  step 39429999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       39430000    78860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22360e+04    6.03922e+04    4.00403e+04    3.68259e+03   -9.41172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93769e+04    3.40288e+05    9.17640e+05   -5.64569e+04   -7.05875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92232e+04   -5.68174e+06    1.12974e+06   -4.55200e+06    5.43940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.12889e+02    1.50753e+01    5.13423e-06


DD  step 39434999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       39435000    78870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24724e+04    6.05411e+04    4.04835e+04    3.49436e+03   -9.50340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91501e+04    3.39511e+05    9.13031e+05   -5.64348e+04   -7.05507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92617e+04   -5.68307e+06    1.13248e+06   -4.55059e+06    5.44064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.12722e+02   -7.13783e+01    5.14792e-06


DD  step 39439999  vol min/aver 0.700  load imb.: force  3.3%  pme mesh/force 0.594
           Step           Time
       39440000    78880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20167e+04    6.12557e+04    4.03862e+04    3.63641e+03   -9.44987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93358e+04    3.39186e+05    9.14915e+05   -5.63714e+04   -7.05486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89199e+04   -5.68103e+06    1.12943e+06   -4.55160e+06    5.44197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.12245e+02   -2.94120e+01    5.16612e-06


DD  step 39444999  vol min/aver 0.688  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       39445000    78890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16038e+04    6.03672e+04    4.04118e+04    3.68692e+03   -9.62559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96318e+04    3.38572e+05    9.16687e+05   -5.64235e+04   -7.05774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89768e+04   -5.68385e+06    1.13072e+06   -4.55312e+06    5.44316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.12637e+02    3.21513e+01    5.13065e-06


DD  step 39449999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       39450000    78900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20653e+04    6.07013e+04    4.03759e+04    3.64344e+03   -9.48960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92948e+04    3.38805e+05    9.15638e+05   -5.63938e+04   -7.05554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92116e+04   -5.68169e+06    1.13510e+06   -4.54659e+06    5.44435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11154e+02   -2.12414e+02   -2.14323e+01    5.11638e-06


DD  step 39454999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       39455000    78910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15977e+04    6.10530e+04    4.02026e+04    3.58080e+03   -9.53811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95432e+04    3.39961e+05    9.18532e+05   -5.65149e+04   -7.06456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90824e+04   -5.68706e+06    1.13002e+06   -4.55704e+06    5.44571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.13326e+02    3.82915e+01    5.11209e-06


DD  step 39459999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.578
           Step           Time
       39460000    78920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16065e+04    6.02038e+04    4.03496e+04    3.68897e+03   -9.40122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93446e+04    3.40063e+05    9.13676e+05   -5.65696e+04   -7.05604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92437e+04   -5.68383e+06    1.13123e+06   -4.55260e+06    5.44693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.13739e+02    2.48218e+01    5.19267e-06


DD  step 39464999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       39465000    78930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18831e+04    6.07782e+04    4.01964e+04    3.70315e+03   -9.40060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93386e+04    3.39311e+05    9.16170e+05   -5.64296e+04   -7.05796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93923e+04   -5.68302e+06    1.13260e+06   -4.55042e+06    5.44824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.12683e+02    4.36096e+00    5.16547e-06


DD  step 39469999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       39470000    78940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23001e+04    5.94176e+04    4.04761e+04    3.60234e+03   -9.54650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94572e+04    3.39198e+05    9.15902e+05   -5.64556e+04   -7.05763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91850e+04   -5.68409e+06    1.12728e+06   -4.55681e+06    5.44948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09010e+02   -2.12879e+02   -3.26068e+01    5.09667e-06


DD  step 39474999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       39475000    78950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24483e+04    6.06835e+04    4.03906e+04    3.73096e+03   -9.54152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93296e+04    3.39747e+05    9.13697e+05   -5.65343e+04   -7.05622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89086e+04   -5.68336e+06    1.12739e+06   -4.55597e+06    5.45082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09042e+02   -2.13472e+02   -1.44328e+00    5.07283e-06


DD  step 39479999  vol min/aver 0.699  load imb.: force  3.6%  pme mesh/force 0.597
           Step           Time
       39480000    78960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18775e+04    6.08634e+04    4.02659e+04    3.59267e+03   -9.54977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91536e+04    3.39915e+05    9.16597e+05   -5.64903e+04   -7.06145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92143e+04   -5.68601e+06    1.13100e+06   -4.55502e+06    5.45196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.13141e+02    1.69091e+01    5.12605e-06


DD  step 39484999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       39485000    78970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15646e+04    6.13924e+04    4.03015e+04    3.73250e+03   -9.51357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92182e+04    3.39161e+05    9.17432e+05   -5.65446e+04   -7.06021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92652e+04   -5.68420e+06    1.13284e+06   -4.55137e+06    5.45328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.13550e+02    3.32841e+01    5.06270e-06


DD  step 39489999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       39490000    78980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18820e+04    6.15601e+04    4.02744e+04    3.65549e+03   -9.59471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92968e+04    3.39499e+05    9.17069e+05   -5.64162e+04   -7.05721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91884e+04   -5.68080e+06    1.13404e+06   -4.54675e+06    5.45454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.12582e+02   -1.50327e+00    5.15352e-06


DD  step 39494999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       39495000    78990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20021e+04    5.93610e+04    4.03898e+04    3.58479e+03   -9.53029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94541e+04    3.39999e+05    9.13736e+05   -5.65081e+04   -7.05767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90185e+04   -5.68616e+06    1.12821e+06   -4.55796e+06    5.45573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.13275e+02   -3.10805e+01    5.16663e-06


DD  step 39499999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.566
           Step           Time
       39500000    79000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16170e+04    5.99951e+04    4.03608e+04    3.61928e+03   -9.55389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93901e+04    3.40925e+05    9.12476e+05   -5.63943e+04   -7.05860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88910e+04   -5.68728e+06    1.13164e+06   -4.55564e+06    5.45694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.12418e+02   -8.82338e+01    5.11031e-06

Writing checkpoint, step 39501250 at Mon Jan 16 09:19:29 2023



DD  step 39504999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       39505000    79010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18183e+04    6.00988e+04    4.02113e+04    3.79609e+03   -9.59490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89761e+04    3.39796e+05    9.17012e+05   -5.64351e+04   -7.06221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91078e+04   -5.68743e+06    1.12806e+06   -4.55937e+06    5.45829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.12725e+02    1.16829e+01    5.13952e-06


DD  step 39509999  vol min/aver 0.711  load imb.: force  3.6%  pme mesh/force 0.602
           Step           Time
       39510000    79020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15402e+04    6.06342e+04    4.04222e+04    3.59120e+03   -9.56524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93501e+04    3.40931e+05    9.16752e+05   -5.65037e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93548e+04   -5.68330e+06    1.13195e+06   -4.55135e+06    5.45956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.13241e+02    2.78274e+01    5.07999e-06


DD  step 39514999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       39515000    79030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17378e+04    6.04344e+04    4.07192e+04    3.54518e+03   -9.47587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93797e+04    3.40147e+05    9.16974e+05   -5.65771e+04   -7.05850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93518e+04   -5.68226e+06    1.12898e+06   -4.55328e+06    5.46085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.13796e+02    3.76658e+01    5.11259e-06


DD  step 39519999  vol min/aver 0.688  load imb.: force  4.6%  pme mesh/force 0.596
           Step           Time
       39520000    79040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21111e+04    6.09050e+04    4.05395e+04    3.58708e+03   -9.50854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93599e+04    3.39497e+05    9.16496e+05   -5.65190e+04   -7.06003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90891e+04   -5.68447e+06    1.13313e+06   -4.55135e+06    5.46206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.13357e+02    7.92113e+00    5.13541e-06


DD  step 39524999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       39525000    79050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20138e+04    6.09408e+04    4.04608e+04    3.70005e+03   -9.49028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92956e+04    3.38683e+05    9.16040e+05   -5.64594e+04   -7.05486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91557e+04   -5.68052e+06    1.13138e+06   -4.54914e+06    5.46332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.12908e+02   -1.20675e+01    5.09162e-06


DD  step 39529999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       39530000    79060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20758e+04    6.06930e+04    4.02350e+04    3.74251e+03   -9.55343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94031e+04    3.40059e+05    9.17238e+05   -5.64344e+04   -7.06347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92723e+04   -5.68674e+06    1.13199e+06   -4.55474e+06    5.46465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.12720e+02   -4.03759e+01    5.12160e-06


DD  step 39534999  vol min/aver 0.709  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       39535000    79070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18449e+04    6.03673e+04    4.02943e+04    3.69021e+03   -9.64782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92850e+04    3.39536e+05    9.20612e+05   -5.64753e+04   -7.06681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90938e+04   -5.68821e+06    1.12774e+06   -4.56047e+06    5.46591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09136e+02   -2.13027e+02    6.03768e+01    5.07798e-06


DD  step 39539999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       39540000    79080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18119e+04    6.13190e+04    4.05799e+04    3.57064e+03   -9.70208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91701e+04    3.39577e+05    9.22451e+05   -5.63968e+04   -7.06370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95203e+04   -5.68180e+06    1.13208e+06   -4.54972e+06    5.46717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.12436e+02    9.38398e+01    5.13870e-06


DD  step 39544999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.593
           Step           Time
       39545000    79090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20705e+04    6.13239e+04    4.03098e+04    3.69810e+03   -9.53897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92833e+04    3.39564e+05    9.14682e+05   -5.64504e+04   -7.05862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95495e+04   -5.68412e+06    1.13218e+06   -4.55194e+06    5.46846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.12840e+02   -4.96875e+01    5.16241e-06


DD  step 39549999  vol min/aver 0.706  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       39550000    79100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23811e+04    6.06314e+04    4.03457e+04    3.62538e+03   -9.45462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92787e+04    3.39732e+05    9.19314e+05   -5.64379e+04   -7.06327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91246e+04   -5.68473e+06    1.13028e+06   -4.55445e+06    5.46973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.12746e+02    1.55789e+01    5.21439e-06


DD  step 39554999  vol min/aver 0.701  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       39555000    79110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21165e+04    6.08860e+04    4.02578e+04    3.71046e+03   -9.39015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90856e+04    3.39875e+05    9.17947e+05   -5.65272e+04   -7.06425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91956e+04   -5.68710e+06    1.12992e+06   -4.55718e+06    5.47099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.13419e+02   -1.60208e+01    5.22398e-06


DD  step 39559999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       39560000    79120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16119e+04    6.07240e+04    4.01564e+04    3.59728e+03   -9.53520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93426e+04    3.40212e+05    9.13188e+05   -5.64248e+04   -7.05558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92804e+04   -5.68343e+06    1.12864e+06   -4.55479e+06    5.47218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.12647e+02   -3.30486e+01    5.20119e-06


DD  step 39564999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
       39565000    79130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20844e+04    6.10267e+04    4.05559e+04    3.49084e+03   -9.56868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93470e+04    3.39825e+05    9.21474e+05   -5.64558e+04   -7.06392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92706e+04   -5.68287e+06    1.13190e+06   -4.55097e+06    5.47349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.12881e+02    7.45333e+01    5.18326e-06


DD  step 39569999  vol min/aver 0.699  load imb.: force  3.5%  pme mesh/force 0.572
           Step           Time
       39570000    79140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20460e+04    6.03083e+04    4.02280e+04    3.76231e+03   -9.62792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96340e+04    3.39135e+05    9.18649e+05   -5.65182e+04   -7.06426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92119e+04   -5.68743e+06    1.13174e+06   -4.55569e+06    5.47474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.13351e+02    5.33889e+01    5.15596e-06


DD  step 39574999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       39575000    79150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15665e+04    6.12439e+04    4.03494e+04    3.71179e+03   -9.64388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94228e+04    3.39724e+05    9.16030e+05   -5.64929e+04   -7.06119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93326e+04   -5.68595e+06    1.13094e+06   -4.55501e+06    5.47600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.13160e+02   -2.35300e+00    5.21124e-06


DD  step 39579999  vol min/aver 0.693  load imb.: force  4.1%  pme mesh/force 0.596
           Step           Time
       39580000    79160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16695e+04    6.11642e+04    4.02110e+04    3.65918e+03   -9.60325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94858e+04    3.38414e+05    9.16255e+05   -5.64697e+04   -7.05817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92101e+04   -5.68417e+06    1.12884e+06   -4.55533e+06    5.47725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.12986e+02   -1.06379e+01    5.23751e-06


DD  step 39584999  vol min/aver 0.712  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       39585000    79170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21225e+04    6.15130e+04    4.02456e+04    3.55570e+03   -9.44298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95436e+04    3.39064e+05    9.20357e+05   -5.64876e+04   -7.06310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93733e+04   -5.68325e+06    1.13115e+06   -4.55210e+06    5.47850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.13121e+02    6.09994e+01    5.18481e-06


DD  step 39589999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       39590000    79180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17120e+04    6.04340e+04    4.06178e+04    3.72505e+03   -9.57515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91452e+04    3.40123e+05    9.17634e+05   -5.65238e+04   -7.05963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94555e+04   -5.68288e+06    1.12948e+06   -4.55340e+06    5.47977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.13393e+02    3.51861e+01    5.13723e-06


DD  step 39594999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       39595000    79190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17677e+04    6.07752e+04    4.03760e+04    3.45772e+03   -9.67336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93844e+04    3.38843e+05    9.18098e+05   -5.64785e+04   -7.06067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91977e+04   -5.68493e+06    1.12909e+06   -4.55584e+06    5.48097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.13051e+02    5.01724e+01    5.15601e-06


DD  step 39599999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       39600000    79200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18892e+04    6.13858e+04    4.04070e+04    3.67906e+03   -9.51760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93437e+04    3.38074e+05    9.14397e+05   -5.64059e+04   -7.05535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93484e+04   -5.68275e+06    1.13081e+06   -4.55194e+06    5.48230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.12505e+02   -3.55720e+01    5.18165e-06


DD  step 39604999  vol min/aver 0.658  load imb.: force  3.8%  pme mesh/force 0.587
           Step           Time
       39605000    79210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17869e+04    6.04967e+04    4.02791e+04    3.63512e+03   -9.39655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94548e+04    3.38288e+05    9.20846e+05   -5.65250e+04   -7.06409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89389e+04   -5.68628e+06    1.13199e+06   -4.55429e+06    5.48352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.13402e+02    7.26604e+01    5.21896e-06


DD  step 39609999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       39610000    79220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20108e+04    6.08172e+04    4.03932e+04    3.61710e+03   -9.65652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91551e+04    3.38608e+05    9.19366e+05   -5.65363e+04   -7.06466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90335e+04   -5.68785e+06    1.12977e+06   -4.55808e+06    5.48486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.13488e+02    2.68589e+01    5.20866e-06


DD  step 39614999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       39615000    79230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15895e+04    6.18746e+04    4.02075e+04    3.55605e+03   -9.48341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93156e+04    3.39135e+05    9.18740e+05   -5.65446e+04   -7.06398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92198e+04   -5.68637e+06    1.13308e+06   -4.55329e+06    5.48600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.13550e+02    8.26892e+01    5.11335e-06


DD  step 39619999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       39620000    79240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20700e+04    6.08253e+04    4.04332e+04    3.71275e+03   -9.59199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93463e+04    3.38948e+05    9.17453e+05   -5.64714e+04   -7.05524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91833e+04   -5.67934e+06    1.12949e+06   -4.54985e+06    5.48733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.12998e+02    1.20900e+01    5.17004e-06


DD  step 39624999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       39625000    79250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18444e+04    6.04991e+04    4.02187e+04    3.59656e+03   -9.51068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94658e+04    3.38931e+05    9.18284e+05   -5.64777e+04   -7.06497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94352e+04   -5.68868e+06    1.13192e+06   -4.55676e+06    5.48854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.13046e+02    9.70596e-01    5.13522e-06


DD  step 39629999  vol min/aver 0.711  load imb.: force  3.9%  pme mesh/force 0.578
           Step           Time
       39630000    79260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23818e+04    6.13255e+04    4.02845e+04    3.79548e+03   -9.64356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92585e+04    3.39270e+05    9.16793e+05   -5.64666e+04   -7.05702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91024e+04   -5.68092e+06    1.13379e+06   -4.54713e+06    5.48985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10794e+02   -2.12962e+02    1.86289e+01    5.16182e-06


DD  step 39634999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       39635000    79270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14073e+04    6.02771e+04    4.01992e+04    3.69466e+03   -9.37779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95355e+04    3.39440e+05    9.17297e+05   -5.64225e+04   -7.05924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92062e+04   -5.68398e+06    1.13015e+06   -4.55383e+06    5.49110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.12630e+02    3.19785e+01    5.14824e-06


DD  step 39639999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       39640000    79280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14029e+04    6.02308e+04    4.02534e+04    3.66504e+03   -9.59026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93816e+04    3.39710e+05    9.14988e+05   -5.65194e+04   -7.05796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90324e+04   -5.68541e+06    1.13118e+06   -4.55423e+06    5.49230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.13360e+02    3.23868e-01    5.13120e-06


DD  step 39644999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.590
           Step           Time
       39645000    79290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19182e+04    6.12702e+04    4.00346e+04    3.59338e+03   -9.45844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91140e+04    3.39002e+05    9.14746e+05   -5.64020e+04   -7.05446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95411e+04   -5.68110e+06    1.13006e+06   -4.55104e+06    5.49371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.12476e+02   -5.09379e+01    5.14465e-06


DD  step 39649999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       39650000    79300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21433e+04    6.04799e+04    4.04330e+04    3.49520e+03   -9.33686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93882e+04    3.39153e+05    9.13909e+05   -5.65023e+04   -7.05740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94466e+04   -5.68479e+06    1.13320e+06   -4.55159e+06    5.49495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.13231e+02   -6.56507e+01    5.19350e-06


DD  step 39654999  vol min/aver 0.701  load imb.: force  2.6%  pme mesh/force 0.584
           Step           Time
       39655000    79310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18739e+04    6.15098e+04    4.01920e+04    3.54700e+03   -9.44977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94194e+04    3.39574e+05    9.16799e+05   -5.64824e+04   -7.05742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95405e+04   -5.68090e+06    1.13046e+06   -4.55044e+06    5.49628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.13081e+02    4.96740e+01    5.16769e-06


DD  step 39659999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.566
           Step           Time
       39660000    79320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18534e+04    6.14175e+04    4.03977e+04    3.79692e+03   -9.51913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91199e+04    3.40122e+05    9.18736e+05   -5.64205e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91441e+04   -5.67877e+06    1.12927e+06   -4.54950e+06    5.49756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.12615e+02    3.53943e+01    5.12094e-06


DD  step 39664999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       39665000    79330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19350e+04    6.04417e+04    4.02700e+04    3.71104e+03   -9.51977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93179e+04    3.39897e+05    9.18864e+05   -5.65324e+04   -7.06332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91989e+04   -5.68574e+06    1.13156e+06   -4.55417e+06    5.49878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.13458e+02    3.73916e+01    5.17772e-06


DD  step 39669999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       39670000    79340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16599e+04    6.13194e+04    4.04364e+04    3.70047e+03   -9.65823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92490e+04    3.39257e+05    9.12605e+05   -5.64113e+04   -7.05258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94345e+04   -5.68099e+06    1.13066e+06   -4.55033e+06    5.50002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.12546e+02   -7.24874e+01    5.15315e-06


DD  step 39674999  vol min/aver 0.698  load imb.: force  5.5%  pme mesh/force 0.603
           Step           Time
       39675000    79350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15750e+04    6.10552e+04    4.05301e+04    3.79786e+03   -9.58750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93374e+04    3.39619e+05    9.12420e+05   -5.64179e+04   -7.05195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90135e+04   -5.68061e+06    1.13347e+06   -4.54714e+06    5.50122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.12596e+02   -1.92287e+01    5.23762e-06

Writing checkpoint, step 39678400 at Mon Jan 16 09:34:29 2023



DD  step 39679999  vol min/aver 0.658  load imb.: force  3.6%  pme mesh/force 0.576
           Step           Time
       39680000    79360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18946e+04    6.04720e+04    4.02387e+04    3.57242e+03   -9.38472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92633e+04    3.40297e+05    9.13826e+05   -5.64759e+04   -7.05893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93020e+04   -5.68592e+06    1.12888e+06   -4.55704e+06    5.50255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.13032e+02   -2.49351e+01    5.17286e-06


DD  step 39684999  vol min/aver 0.676  load imb.: force  3.5%  pme mesh/force 0.585
           Step           Time
       39685000    79370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18679e+04    6.10801e+04    4.04562e+04    3.62534e+03   -9.49949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93713e+04    3.39088e+05    9.20090e+05   -5.65248e+04   -7.06491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93476e+04   -5.68601e+06    1.13180e+06   -4.55421e+06    5.50381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.13401e+02    5.20643e+01    5.16678e-06


DD  step 39689999  vol min/aver 0.723  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
       39690000    79380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17183e+04    6.12713e+04    4.01556e+04    3.90432e+03   -9.66137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93309e+04    3.39296e+05    9.17305e+05   -5.64547e+04   -7.06244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92080e+04   -5.68636e+06    1.12933e+06   -4.55703e+06    5.50512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.12873e+02   -1.74194e+00    5.12592e-06


DD  step 39694999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       39695000    79390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18823e+04    6.09555e+04    3.98719e+04    3.62205e+03   -9.47716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93110e+04    3.40171e+05    9.15162e+05   -5.64375e+04   -7.05692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92064e+04   -5.68265e+06    1.13018e+06   -4.55247e+06    5.50634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.12743e+02   -2.95795e+01    5.16579e-06


DD  step 39699999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       39700000    79400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21570e+04    6.04797e+04    3.99772e+04    3.68127e+03   -9.60820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94453e+04    3.39172e+05    9.15478e+05   -5.64194e+04   -7.05829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89894e+04   -5.68494e+06    1.13229e+06   -4.55265e+06    5.50765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.12606e+02    4.40131e+00    5.14636e-06


DD  step 39704999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       39705000    79410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19528e+04    6.06168e+04    4.00916e+04    3.58064e+03   -9.43125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92705e+04    3.40456e+05    9.17679e+05   -5.64936e+04   -7.06650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91540e+04   -5.68962e+06    1.12727e+06   -4.56235e+06    5.50891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09008e+02   -2.13165e+02   -3.52060e+00    5.18256e-06


DD  step 39709999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       39710000    79420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16865e+04    6.01328e+04    4.06103e+04    3.60987e+03   -9.50317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90660e+04    3.40742e+05    9.19511e+05   -5.64526e+04   -7.05935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93652e+04   -5.68058e+06    1.12872e+06   -4.55186e+06    5.51007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.12856e+02    4.10426e+01    5.16952e-06


DD  step 39714999  vol min/aver 0.711  load imb.: force  4.0%  pme mesh/force 0.575
           Step           Time
       39715000    79430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13556e+04    6.03825e+04    4.01815e+04    3.58959e+03   -9.68830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94622e+04    3.40824e+05    9.17138e+05   -5.65041e+04   -7.06181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91859e+04   -5.68589e+06    1.13171e+06   -4.55418e+06    5.51137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.13245e+02    4.86577e+01    5.27778e-06


DD  step 39719999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.594
           Step           Time
       39720000    79440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    6.08336e+04    4.01749e+04    3.60113e+03   -9.31833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92850e+04    3.39478e+05    9.14797e+05   -5.65094e+04   -7.05645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92263e+04   -5.68318e+06    1.13351e+06   -4.54967e+06    5.51262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.13284e+02    1.23710e+01    5.22625e-06


DD  step 39724999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       39725000    79450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18741e+04    6.01148e+04    4.03992e+04    3.63362e+03   -9.69765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91545e+04    3.39684e+05    9.12979e+05   -5.64709e+04   -7.05602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93365e+04   -5.68501e+06    1.12924e+06   -4.55577e+06    5.51387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.12995e+02   -5.19565e+01    5.19111e-06


DD  step 39729999  vol min/aver 0.711  load imb.: force  3.2%  pme mesh/force 0.569
           Step           Time
       39730000    79460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16071e+04    6.09101e+04    4.00947e+04    3.67673e+03   -9.39317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93114e+04    3.39572e+05    9.19237e+05   -5.64771e+04   -7.06400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91871e+04   -5.68628e+06    1.13093e+06   -4.55534e+06    5.51512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.13041e+02    5.20053e+00    5.29007e-06


DD  step 39734999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.585
           Step           Time
       39735000    79470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21682e+04    6.08410e+04    4.04573e+04    3.51496e+03   -9.61008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91370e+04    3.39153e+05    9.15739e+05   -5.64195e+04   -7.05817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93175e+04   -5.68387e+06    1.13208e+06   -4.55179e+06    5.51642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.12608e+02   -4.29273e+01    5.21510e-06


DD  step 39739999  vol min/aver 0.689  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       39740000    79480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14146e+04    6.05704e+04    4.03127e+04    3.48934e+03   -9.34910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93945e+04    3.40087e+05    9.18496e+05   -5.65260e+04   -7.06328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93711e+04   -5.68602e+06    1.12992e+06   -4.55610e+06    5.51763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.13409e+02    3.82183e+01    5.20992e-06


DD  step 39744999  vol min/aver 0.712  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       39745000    79490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19044e+04    6.07596e+04    4.04401e+04    3.63556e+03   -9.52785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91776e+04    3.39512e+05    9.16473e+05   -5.64560e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94393e+04   -5.68557e+06    1.12999e+06   -4.55558e+06    5.51894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.12882e+02    4.60916e+00    5.17664e-06


DD  step 39749999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.587
           Step           Time
       39750000    79500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19140e+04    6.12282e+04    4.01092e+04    3.61944e+03   -9.40625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92609e+04    3.39492e+05    9.16809e+05   -5.64921e+04   -7.05963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92959e+04   -5.68380e+06    1.13221e+06   -4.55159e+06    5.52018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.13154e+02    3.60880e+01    5.23265e-06


DD  step 39754999  vol min/aver 0.705  load imb.: force  4.5%  pme mesh/force 0.590
           Step           Time
       39755000    79510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20493e+04    6.06216e+04    4.03758e+04    3.66311e+03   -9.57102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90377e+04    3.39187e+05    9.16103e+05   -5.64050e+04   -7.05583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94609e+04   -5.68131e+06    1.12987e+06   -4.55144e+06    5.52143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.12498e+02   -2.53112e+01    5.15388e-06


DD  step 39759999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       39760000    79520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21053e+04    6.10242e+04    4.03255e+04    3.53357e+03   -9.77244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95103e+04    3.39941e+05    9.15146e+05   -5.64443e+04   -7.05908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89327e+04   -5.68478e+06    1.13138e+06   -4.55339e+06    5.52273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.12794e+02   -1.02422e+01    5.21268e-06


DD  step 39764999  vol min/aver 0.688  load imb.: force  4.8%  pme mesh/force 0.606
           Step           Time
       39765000    79530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19977e+04    6.04755e+04    4.04028e+04    3.67739e+03   -9.54895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94911e+04    3.40119e+05    9.16874e+05   -5.64095e+04   -7.05870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91732e+04   -5.68244e+06    1.13039e+06   -4.55206e+06    5.52404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.12532e+02    1.64968e+01    5.10111e-06


DD  step 39769999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       39770000    79540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20832e+04    6.01120e+04    4.04201e+04    3.70789e+03   -9.39227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90847e+04    3.39903e+05    9.18278e+05   -5.64219e+04   -7.05760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93909e+04   -5.68043e+06    1.13000e+06   -4.55043e+06    5.52524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.12626e+02    7.35655e+00    5.14098e-06


DD  step 39774999  vol min/aver 0.716  load imb.: force  3.5%  pme mesh/force 0.598
           Step           Time
       39775000    79550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22054e+04    6.07541e+04    4.05216e+04    3.64094e+03   -9.60254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93218e+04    3.39072e+05    9.18966e+05   -5.64424e+04   -7.05962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89579e+04   -5.68222e+06    1.13142e+06   -4.55080e+06    5.52647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.12779e+02    4.43696e+01    5.19024e-06


DD  step 39779999  vol min/aver 0.665  load imb.: force  4.0%  pme mesh/force 0.598
           Step           Time
       39780000    79560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18815e+04    6.01872e+04    4.07255e+04    3.62532e+03   -9.66723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95095e+04    3.39486e+05    9.17319e+05   -5.65199e+04   -7.06028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92698e+04   -5.68447e+06    1.12933e+06   -4.55514e+06    5.52773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.13364e+02    6.24946e+01    5.22468e-06


DD  step 39784999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.637
           Step           Time
       39785000    79570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19497e+04    6.10652e+04    4.04378e+04    3.52988e+03   -9.64026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91355e+04    3.39087e+05    9.18259e+05   -5.64454e+04   -7.05780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90884e+04   -5.68134e+06    1.13244e+06   -4.54890e+06    5.52901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.12802e+02    5.17408e+01    5.18675e-06


DD  step 39789999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.554
           Step           Time
       39790000    79580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22249e+04    5.99534e+04    4.01098e+04    3.72520e+03   -9.44528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91962e+04    3.40221e+05    9.19645e+05   -5.64063e+04   -7.06442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92532e+04   -5.68594e+06    1.13151e+06   -4.55443e+06    5.53023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.12508e+02    1.64246e+01    5.24193e-06


DD  step 39794999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.556
           Step           Time
       39795000    79590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18035e+04    6.09225e+04    4.03743e+04    3.61599e+03   -9.62388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94619e+04    3.39374e+05    9.14527e+05   -5.63814e+04   -7.05626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92802e+04   -5.68290e+06    1.13338e+06   -4.54952e+06    5.53148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.12321e+02   -3.51321e+01    5.21528e-06


DD  step 39799999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       39800000    79600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21956e+04    6.08737e+04    4.03608e+04    3.46321e+03   -9.57496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90538e+04    3.39159e+05    9.11913e+05   -5.64124e+04   -7.05373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90912e+04   -5.68360e+06    1.12823e+06   -4.55538e+06    5.53282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.12554e+02   -1.10716e+02    5.15377e-06


DD  step 39804999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       39805000    79610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23892e+04    6.12438e+04    4.08489e+04    3.69911e+03   -9.50383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89969e+04    3.39500e+05    9.17151e+05   -5.63889e+04   -7.05988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92503e+04   -5.68269e+06    1.12869e+06   -4.55400e+06    5.53414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.12377e+02   -3.33308e+01    5.17032e-06


DD  step 39809999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.557
           Step           Time
       39810000    79620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20008e+04    6.02900e+04    4.02004e+04    3.62440e+03   -9.64399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91057e+04    3.39659e+05    9.17367e+05   -5.64914e+04   -7.06063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90882e+04   -5.68543e+06    1.12950e+06   -4.55594e+06    5.53531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.13149e+02   -1.52740e+01    5.11190e-06


DD  step 39814999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       39815000    79630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.10741e+04    4.01904e+04    3.55865e+03   -9.61683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92309e+04    3.39420e+05    9.12408e+05   -5.64327e+04   -7.05592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91601e+04   -5.68526e+06    1.13259e+06   -4.55266e+06    5.53651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.12707e+02   -6.45043e+01    5.32525e-06


DD  step 39819999  vol min/aver 0.678  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       39820000    79640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15296e+04    6.08423e+04    4.06994e+04    3.81085e+03   -9.73276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92393e+04    3.39646e+05    9.17574e+05   -5.65207e+04   -7.06227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90106e+04   -5.68618e+06    1.13217e+06   -4.55401e+06    5.53777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.13370e+02    1.20616e+01    5.24812e-06


DD  step 39824999  vol min/aver 0.715  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       39825000    79650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21735e+04    5.97370e+04    4.03469e+04    3.51468e+03   -9.42303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91216e+04    3.39370e+05    9.16462e+05   -5.64006e+04   -7.05498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90469e+04   -5.68103e+06    1.13063e+06   -4.55040e+06    5.53905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.12465e+02   -1.20824e+01    5.33148e-06


DD  step 39829999  vol min/aver 0.659  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       39830000    79660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17788e+04    6.10701e+04    4.04411e+04    3.61883e+03   -9.47098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91371e+04    3.38782e+05    9.18437e+05   -5.64638e+04   -7.06034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92812e+04   -5.68373e+06    1.12952e+06   -4.55421e+06    5.54027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.12941e+02    5.05686e+01    5.19206e-06


DD  step 39834999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       39835000    79670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19721e+04    6.15071e+04    4.02265e+04    3.74321e+03   -9.55424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92246e+04    3.40147e+05    9.14226e+05   -5.64467e+04   -7.05602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93617e+04   -5.68161e+06    1.13358e+06   -4.54803e+06    5.54156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.12812e+02   -3.35107e+01    5.23391e-06


DD  step 39839999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       39840000    79680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18732e+04    6.09379e+04    4.07927e+04    3.78870e+03   -9.61229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91962e+04    3.39675e+05    9.16206e+05   -5.65180e+04   -7.05548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92222e+04   -5.67992e+06    1.13144e+06   -4.54848e+06    5.54285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.13350e+02    4.07776e+01    5.34685e-06


DD  step 39844999  vol min/aver 0.677  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       39845000    79690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22239e+04    6.13636e+04    4.04456e+04    3.67290e+03   -9.75865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93357e+04    3.39694e+05    9.19484e+05   -5.64447e+04   -7.05802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96013e+04   -5.67840e+06    1.13151e+06   -4.54689e+06    5.54411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.12797e+02    7.06503e+01    5.24833e-06


DD  step 39849999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.596
           Step           Time
       39850000    79700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20887e+04    6.11326e+04    4.03679e+04    3.66879e+03   -9.57631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91330e+04    3.39833e+05    9.14687e+05   -5.64492e+04   -7.05648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92899e+04   -5.68231e+06    1.13247e+06   -4.54984e+06    5.54535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.12831e+02   -1.91890e+01    5.16175e-06

Writing checkpoint, step 39854950 at Mon Jan 16 09:49:29 2023



DD  step 39854999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       39855000    79710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18806e+04    6.01125e+04    4.00589e+04    3.62524e+03   -9.57691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94530e+04    3.40131e+05    9.19059e+05   -5.65834e+04   -7.06636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92216e+04   -5.68898e+06    1.12816e+06   -4.56082e+06    5.54666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09251e+02   -2.13843e+02    6.55897e+01    5.11985e-06


DD  step 39859999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       39860000    79720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22497e+04    6.08875e+04    4.02676e+04    3.62098e+03   -9.47009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92048e+04    3.38779e+05    9.14964e+05   -5.64180e+04   -7.05775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93435e+04   -5.68433e+06    1.13091e+06   -4.55342e+06    5.54784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.12596e+02   -2.45376e+01    5.24867e-06


DD  step 39864999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       39865000    79730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18833e+04    6.06302e+04    4.08646e+04    3.70412e+03   -9.50863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91364e+04    3.38996e+05    9.19075e+05   -5.65099e+04   -7.06545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90975e+04   -5.68808e+06    1.13138e+06   -4.55671e+06    5.54910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.13288e+02    9.69501e+00    5.17519e-06


DD  step 39869999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       39870000    79740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19101e+04    6.04172e+04    4.02052e+04    3.62740e+03   -9.52047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92297e+04    3.39350e+05    9.14972e+05   -5.64297e+04   -7.05699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89869e+04   -5.68424e+06    1.12842e+06   -4.55582e+06    5.55044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.12684e+02   -3.64141e+01    5.16232e-06


DD  step 39874999  vol min/aver 0.653  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       39875000    79750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14974e+04    5.99998e+04    4.06954e+04    3.45488e+03   -9.48650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95881e+04    3.39838e+05    9.17476e+05   -5.64772e+04   -7.06387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92665e+04   -5.68802e+06    1.12996e+06   -4.55806e+06    5.55164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.13042e+02    2.32366e+01    5.28621e-06


DD  step 39879999  vol min/aver 0.634  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       39880000    79760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15662e+04    6.12024e+04    4.01911e+04    3.45121e+03   -9.53296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91093e+04    3.39338e+05    9.12374e+05   -5.64546e+04   -7.05245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94578e+04   -5.68174e+06    1.12975e+06   -4.55199e+06    5.55298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.12872e+02   -3.56425e+01    5.16013e-06


DD  step 39884999  vol min/aver 0.638  load imb.: force  5.3%  pme mesh/force 0.602
           Step           Time
       39885000    79770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23122e+04    6.09556e+04    4.03628e+04    3.65866e+03   -9.55212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92031e+04    3.38753e+05    9.18503e+05   -5.64697e+04   -7.05876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90633e+04   -5.68197e+06    1.13304e+06   -4.54893e+06    5.55422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.12985e+02    1.50785e+01    5.24093e-06


DD  step 39889999  vol min/aver 0.649  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       39890000    79780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17237e+04    6.03372e+04    4.03710e+04    3.75970e+03   -9.44724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93354e+04    3.39350e+05    9.17314e+05   -5.64846e+04   -7.05973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93241e+04   -5.68415e+06    1.12958e+06   -4.55457e+06    5.55555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.13098e+02    3.33262e+01    5.17168e-06


DD  step 39894999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       39895000    79790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15772e+04    6.08877e+04    4.01296e+04    3.66163e+03   -9.59772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93387e+04    3.39586e+05    9.16156e+05   -5.64257e+04   -7.06145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93739e+04   -5.68676e+06    1.13204e+06   -4.55472e+06    5.55673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.12654e+02   -3.84790e+00    5.22216e-06


DD  step 39899999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       39900000    79800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18361e+04    6.07232e+04    4.04274e+04    3.73050e+03   -9.61234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93512e+04    3.40382e+05    9.16966e+05   -5.64923e+04   -7.05953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93882e+04   -5.68283e+06    1.13040e+06   -4.55243e+06    5.55798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.13156e+02    3.73634e+01    5.21583e-06


DD  step 39904999  vol min/aver 0.661  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       39905000    79810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17732e+04    6.06598e+04    4.04414e+04    3.64867e+03   -9.51224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92086e+04    3.39928e+05    9.18782e+05   -5.65077e+04   -7.06199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91817e+04   -5.68439e+06    1.13078e+06   -4.55360e+06    5.55922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.13272e+02    2.39617e+01    5.20573e-06


DD  step 39909999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       39910000    79820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20378e+04    6.03532e+04    4.02799e+04    3.56717e+03   -9.44404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93959e+04    3.40370e+05    9.16632e+05   -5.64948e+04   -7.06183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92174e+04   -5.68592e+06    1.12938e+06   -4.55654e+06    5.56056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.13175e+02    1.72146e+01    5.12671e-06


DD  step 39914999  vol min/aver 0.665  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       39915000    79830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16484e+04    6.07779e+04    4.04747e+04    3.66804e+03   -9.49213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90918e+04    3.39271e+05    9.18191e+05   -5.64663e+04   -7.05970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94393e+04   -5.68310e+06    1.12936e+06   -4.55374e+06    5.56180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.12959e+02    1.48395e+01    5.18966e-06


DD  step 39919999  vol min/aver 0.658  load imb.: force  2.0%  pme mesh/force 0.583
           Step           Time
       39920000    79840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16523e+04    6.04121e+04    4.02827e+04    3.72998e+03   -9.42000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90675e+04    3.40335e+05    9.12758e+05   -5.64289e+04   -7.05527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92407e+04   -5.68364e+06    1.12941e+06   -4.55423e+06    5.56304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.12678e+02   -4.97203e+01    5.15519e-06


DD  step 39924999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       39925000    79850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17798e+04    6.03955e+04    3.99864e+04    3.65609e+03   -9.63928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93770e+04    3.40184e+05    9.15320e+05   -5.64237e+04   -7.05536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93155e+04   -5.68140e+06    1.12920e+06   -4.55221e+06    5.56432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.12639e+02    1.18195e+01    5.16040e-06


DD  step 39929999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.567
           Step           Time
       39930000    79860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21112e+04    6.10491e+04    4.01469e+04    3.72010e+03   -9.63530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91478e+04    3.40253e+05    9.13329e+05   -5.64842e+04   -7.05481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92973e+04   -5.68187e+06    1.12747e+06   -4.55440e+06    5.56563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09063e+02   -2.13095e+02   -3.51349e+01    5.14079e-06


DD  step 39934999  vol min/aver 0.642  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       39935000    79870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26597e+04    6.10455e+04    4.03541e+04    3.83094e+03   -9.67973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92471e+04    3.39757e+05    9.20037e+05   -5.64706e+04   -7.06332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91479e+04   -5.68339e+06    1.12980e+06   -4.55359e+06    5.56691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.12992e+02    4.50723e+01    5.15883e-06


DD  step 39939999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       39940000    79880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23834e+04    6.11148e+04    4.02585e+04    3.54068e+03   -9.51210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91217e+04    3.39149e+05    9.14419e+05   -5.64235e+04   -7.05161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93721e+04   -5.67818e+06    1.13333e+06   -4.54485e+06    5.56809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.12638e+02    2.36672e+01    5.24395e-06


DD  step 39944999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       39945000    79890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21351e+04    6.13897e+04    4.01693e+04    3.74678e+03   -9.44219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92775e+04    3.40002e+05    9.20512e+05   -5.65159e+04   -7.06423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93568e+04   -5.68360e+06    1.13372e+06   -4.54988e+06    5.56941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.13334e+02    5.88340e+01    5.21659e-06


DD  step 39949999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       39950000    79900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21124e+04    6.07730e+04    4.05827e+04    3.68582e+03   -9.37409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93187e+04    3.39226e+05    9.14718e+05   -5.65370e+04   -7.05603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90135e+04   -5.68251e+06    1.13268e+06   -4.54983e+06    5.57062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.13493e+02    1.89347e+01    5.19461e-06


DD  step 39954999  vol min/aver 0.635  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       39955000    79910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22390e+04    6.03636e+04    4.03427e+04    3.75773e+03   -9.64613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91913e+04    3.39706e+05    9.21373e+05   -5.65061e+04   -7.06237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92804e+04   -5.68226e+06    1.13075e+06   -4.55151e+06    5.57196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.13259e+02    4.52531e+01    5.26722e-06


DD  step 39959999  vol min/aver 0.661  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       39960000    79920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20451e+04    6.08726e+04    4.02795e+04    3.62483e+03   -9.47844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94360e+04    3.40408e+05    9.13734e+05   -5.64581e+04   -7.05584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91834e+04   -5.68219e+06    1.13068e+06   -4.55151e+06    5.57325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.12898e+02   -3.88297e+01    5.23862e-06


DD  step 39964999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       39965000    79930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24062e+04    6.08872e+04    4.01615e+04    3.72957e+03   -9.43872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92712e+04    3.38336e+05    9.14609e+05   -5.64990e+04   -7.05682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90476e+04   -5.68431e+06    1.13390e+06   -4.55041e+06    5.57445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.13206e+02   -2.08705e+01    5.16358e-06


DD  step 39969999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       39970000    79940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19296e+04    6.05586e+04    4.02453e+04    3.71733e+03   -9.54595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92571e+04    3.39929e+05    9.16793e+05   -5.63670e+04   -7.05843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95046e+04   -5.68241e+06    1.13072e+06   -4.55170e+06    5.57573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.12212e+02   -1.71441e+01    5.22976e-06


DD  step 39974999  vol min/aver 0.656  load imb.: force  4.6%  pme mesh/force 0.586
           Step           Time
       39975000    79950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21036e+04    6.00736e+04    4.04862e+04    3.51150e+03   -9.44316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93438e+04    3.39813e+05    9.18801e+05   -5.64850e+04   -7.06642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89689e+04   -5.68924e+06    1.13346e+06   -4.55578e+06    5.57693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10705e+02   -2.13101e+02    1.28148e+01    5.27566e-06


DD  step 39979999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       39980000    79960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20974e+04    6.08225e+04    4.01552e+04    3.67305e+03   -9.66270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95062e+04    3.39572e+05    9.19414e+05   -5.65604e+04   -7.06407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93233e+04   -5.68573e+06    1.13115e+06   -4.55458e+06    5.57830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.13669e+02    7.42664e+01    5.18639e-06


DD  step 39984999  vol min/aver 0.687  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       39985000    79970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19896e+04    6.09289e+04    4.00170e+04    3.75073e+03   -9.45945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93840e+04    3.39897e+05    9.18698e+05   -5.64218e+04   -7.05982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92987e+04   -5.68174e+06    1.13334e+06   -4.54840e+06    5.57943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.12624e+02    5.05737e+01    5.05497e-06


DD  step 39989999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       39990000    79980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16193e+04    6.08086e+04    4.03226e+04    3.62707e+03   -9.46258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94077e+04    3.39949e+05    9.17259e+05   -5.64773e+04   -7.05866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94023e+04   -5.68221e+06    1.12992e+06   -4.55229e+06    5.58073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.13043e+02   -2.82437e+00    5.14870e-06


DD  step 39994999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       39995000    79990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19759e+04    6.03700e+04    4.03292e+04    3.65675e+03   -9.43513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96228e+04    3.40151e+05    9.16923e+05   -5.65135e+04   -7.06162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91503e+04   -5.68539e+06    1.13466e+06   -4.55073e+06    5.58202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.13316e+02    5.52549e+01    5.08816e-06


DD  step 39999999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       40000000    80000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18071e+04    6.06709e+04    4.02751e+04    3.39905e+03   -9.55753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92589e+04    3.38921e+05    9.15376e+05   -5.64908e+04   -7.05652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91981e+04   -5.68366e+06    1.13081e+06   -4.55284e+06    5.58326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.13144e+02    8.55453e-01    5.16704e-06


DD  step 40004999  vol min/aver 0.668  load imb.: force  5.7%  pme mesh/force 0.598
           Step           Time
       40005000    80010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18719e+04    6.10709e+04    4.00799e+04    3.66573e+03   -9.29908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92785e+04    3.39744e+05    9.14004e+05   -5.64749e+04   -7.05854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92571e+04   -5.68534e+06    1.13380e+06   -4.55154e+06    5.58458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.13025e+02   -2.57947e+01    5.08586e-06


DD  step 40009999  vol min/aver 0.677  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       40010000    80020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16878e+04    6.03542e+04    4.05980e+04    3.60672e+03   -9.48592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94538e+04    3.41179e+05    9.12837e+05   -5.65016e+04   -7.05791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88220e+04   -5.68536e+06    1.13364e+06   -4.55172e+06    5.58578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.13226e+02   -3.28734e+01    5.16452e-06


DD  step 40014999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.592
           Step           Time
       40015000    80030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.29784e+04    6.13723e+04    4.04160e+04    3.62961e+03   -9.55382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89682e+04    3.38943e+05    9.13105e+05   -5.65124e+04   -7.05106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91678e+04   -5.67854e+06    1.13074e+06   -4.54780e+06    5.58718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.13308e+02   -7.03024e+01    5.11057e-06


DD  step 40019999  vol min/aver 0.632  load imb.: force  4.2%  pme mesh/force 0.600
           Step           Time
       40020000    80040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16432e+04    6.07128e+04    4.03725e+04    3.70209e+03   -9.49966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93772e+04    3.40011e+05    9.12007e+05   -5.64761e+04   -7.05224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92116e+04   -5.68118e+06    1.13233e+06   -4.54885e+06    5.58832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.13034e+02   -3.91152e+01    5.25909e-06


DD  step 40024999  vol min/aver 0.649  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       40025000    80050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21639e+04    6.04245e+04    4.03069e+04    3.71688e+03   -9.50768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90572e+04    3.39284e+05    9.15603e+05   -5.65046e+04   -7.05716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90983e+04   -5.68352e+06    1.13123e+06   -4.55229e+06    5.58954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.13248e+02   -3.32401e+01    5.22611e-06


DD  step 40029999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.592
           Step           Time
       40030000    80060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18096e+04    6.01754e+04    4.02367e+04    3.70308e+03   -9.42920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94125e+04    3.38807e+05    9.24148e+05   -5.65013e+04   -7.06781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90343e+04   -5.68641e+06    1.12718e+06   -4.55923e+06    5.59086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08983e+02   -2.13224e+02    1.16065e+02    5.14401e-06

Writing checkpoint, step 40032000 at Mon Jan 16 10:04:29 2023



DD  step 40034999  vol min/aver 0.653  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       40035000    80070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21479e+04    6.00597e+04    4.01464e+04    3.72929e+03   -9.58469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91694e+04    3.38930e+05    9.19224e+05   -5.65862e+04   -7.06963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87845e+04   -5.69361e+06    1.12864e+06   -4.56497e+06    5.59208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.13864e+02    2.87026e+01    5.22370e-06


DD  step 40039999  vol min/aver 0.675  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       40040000    80080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20474e+04    6.09344e+04    4.00729e+04    3.66016e+03   -9.65537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90446e+04    3.39682e+05    9.14007e+05   -5.64319e+04   -7.05701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92166e+04   -5.68443e+06    1.13246e+06   -4.55197e+06    5.59335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.12701e+02   -3.11776e+01    5.20227e-06


DD  step 40044999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       40045000    80090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16148e+04    6.06815e+04    4.06221e+04    3.67459e+03   -9.53820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92904e+04    3.39364e+05    9.24522e+05   -5.64999e+04   -7.06986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90401e+04   -5.68709e+06    1.12774e+06   -4.55935e+06    5.59470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.13213e+02    9.58137e+01    5.22501e-06


DD  step 40049999  vol min/aver 0.647  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       40050000    80100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20404e+04    6.03492e+04    4.02261e+04    3.70498e+03   -9.46840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93030e+04    3.39754e+05    9.14604e+05   -5.64735e+04   -7.05436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90691e+04   -5.68125e+06    1.13113e+06   -4.55012e+06    5.59590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.13014e+02   -3.47423e+01    5.27630e-06


DD  step 40054999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       40055000    80110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17964e+04    6.11783e+04    4.01476e+04    3.58553e+03   -9.60550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94373e+04    3.40419e+05    9.20149e+05   -5.64679e+04   -7.06221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89064e+04   -5.68266e+06    1.13234e+06   -4.55032e+06    5.59725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.12972e+02    4.67135e+01    5.12862e-06


DD  step 40059999  vol min/aver 0.651  load imb.: force  3.6%  pme mesh/force 0.591
           Step           Time
       40060000    80120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23196e+04    6.05420e+04    4.05869e+04    3.55636e+03   -9.42040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91363e+04    3.40459e+05    9.16916e+05   -5.64241e+04   -7.06139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91216e+04   -5.68460e+06    1.12884e+06   -4.55575e+06    5.59856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.12642e+02   -2.79536e+01    5.17054e-06


DD  step 40064999  vol min/aver 0.663  load imb.: force  4.4%  pme mesh/force 0.595
           Step           Time
       40065000    80130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17361e+04    6.09140e+04    4.04202e+04    3.60111e+03   -9.54503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91654e+04    3.40094e+05    9.11008e+05   -5.64013e+04   -7.04923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95173e+04   -5.67872e+06    1.12813e+06   -4.55060e+06    5.59978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09243e+02   -2.12471e+02   -8.06221e+01    5.26163e-06


DD  step 40069999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       40070000    80140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20668e+04    6.06523e+04    4.01317e+04    3.67373e+03   -9.47485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92936e+04    3.39983e+05    9.20664e+05   -5.64856e+04   -7.06986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91914e+04   -5.69017e+06    1.13243e+06   -4.55773e+06    5.60107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.13105e+02    4.01725e+01    5.24134e-06


DD  step 40074999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       40075000    80150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20178e+04    6.10214e+04    4.01468e+04    3.79251e+03   -9.59099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90962e+04    3.39900e+05    9.15399e+05   -5.64673e+04   -7.05937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89923e+04   -5.68506e+06    1.12743e+06   -4.55764e+06    5.60235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09051e+02   -2.12967e+02   -3.38436e+01    5.19366e-06


DD  step 40079999  vol min/aver 0.634  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       40080000    80160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17151e+04    5.99141e+04    4.07298e+04    3.57836e+03   -9.80108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93898e+04    3.40838e+05    9.16862e+05   -5.65162e+04   -7.06297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90995e+04   -5.68716e+06    1.12863e+06   -4.55853e+06    5.60351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.13336e+02   -4.52137e+01    5.19992e-06


DD  step 40084999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       40085000    80170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18409e+04    5.97869e+04    4.01708e+04    3.57331e+03   -9.60134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93486e+04    3.41119e+05    9.19399e+05   -5.64577e+04   -7.06901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90143e+04   -5.69081e+06    1.12958e+06   -4.56123e+06    5.60474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.12895e+02   -2.96513e+01    5.29583e-06


DD  step 40089999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.588
           Step           Time
       40090000    80180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16772e+04    6.08710e+04    4.05239e+04    3.75311e+03   -9.63355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92750e+04    3.39869e+05    9.13154e+05   -5.64250e+04   -7.05142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94840e+04   -5.67887e+06    1.13159e+06   -4.54728e+06    5.60606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.12649e+02   -6.28404e+01    5.27319e-06


DD  step 40094999  vol min/aver 0.622  load imb.: force  3.6%  pme mesh/force 0.593
           Step           Time
       40095000    80190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22784e+04    6.12989e+04    4.02221e+04    3.57787e+03   -9.50334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92015e+04    3.38871e+05    9.16546e+05   -5.64318e+04   -7.05572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89374e+04   -5.68072e+06    1.13328e+06   -4.54744e+06    5.60732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.12700e+02    2.12145e+01    5.23314e-06


DD  step 40099999  vol min/aver 0.636  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       40100000    80200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16915e+04    6.10178e+04    4.02624e+04    3.55005e+03   -9.53839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93975e+04    3.40424e+05    9.20981e+05   -5.64696e+04   -7.06278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92650e+04   -5.68220e+06    1.13095e+06   -4.55125e+06    5.60865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.12985e+02    5.42359e+01    5.27064e-06


DD  step 40104999  vol min/aver 0.652  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       40105000    80210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17549e+04    6.05071e+04    4.01353e+04    3.64232e+03   -9.49595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92999e+04    3.40499e+05    9.16486e+05   -5.65151e+04   -7.06188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91723e+04   -5.68640e+06    1.12942e+06   -4.55698e+06    5.60987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.13328e+02   -8.21400e+00    5.14024e-06


DD  step 40109999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       40110000    80220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20414e+04    6.13285e+04    4.01372e+04    3.56304e+03   -9.35073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92289e+04    3.39546e+05    9.15635e+05   -5.64299e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91471e+04   -5.68256e+06    1.13477e+06   -4.54779e+06    5.61120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11065e+02   -2.12686e+02   -3.51372e+01    5.23274e-06


DD  step 40114999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.571
           Step           Time
       40115000    80230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19474e+04    6.10764e+04    4.05851e+04    3.72045e+03   -9.61592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92181e+04    3.38986e+05    9.16644e+05   -5.65201e+04   -7.06150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93043e+04   -5.68615e+06    1.13053e+06   -4.55562e+06    5.61244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.13365e+02   -1.60507e-01    5.12228e-06


DD  step 40119999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       40120000    80240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18484e+04    6.10020e+04    4.03457e+04    3.76159e+03   -9.53233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92666e+04    3.40643e+05    9.16055e+05   -5.65251e+04   -7.05745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91034e+04   -5.68148e+06    1.13254e+06   -4.54894e+06    5.61369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.13403e+02    4.51323e+01    5.13375e-06


DD  step 40124999  vol min/aver 0.681  load imb.: force  4.4%  pme mesh/force 0.601
           Step           Time
       40125000    80250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23390e+04    6.11462e+04    4.01097e+04    3.50722e+03   -9.43113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92760e+04    3.39217e+05    9.18777e+05   -5.65458e+04   -7.06538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91490e+04   -5.68784e+06    1.13075e+06   -4.55708e+06    5.61503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.13559e+02    2.99278e+01    5.16499e-06


DD  step 40129999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       40130000    80260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18757e+04    6.05436e+04    4.03396e+04    3.59652e+03   -9.61187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94396e+04    3.39387e+05    9.15623e+05   -5.64120e+04   -7.05472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91841e+04   -5.68076e+06    1.13111e+06   -4.54964e+06    5.61621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.12551e+02   -2.70451e+00    5.16207e-06


DD  step 40134999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.566
           Step           Time
       40135000    80270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17392e+04    6.03632e+04    4.02162e+04    3.56980e+03   -9.41487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93321e+04    3.39747e+05    9.14382e+05   -5.64529e+04   -7.05304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93523e+04   -5.68020e+06    1.12784e+06   -4.55236e+06    5.61744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09164e+02   -2.12859e+02   -2.28709e+01    5.24087e-06


DD  step 40139999  vol min/aver 0.663  load imb.: force  2.9%  pme mesh/force 0.605
           Step           Time
       40140000    80280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19255e+04    6.11071e+04    4.01770e+04    3.66398e+03   -9.49581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92409e+04    3.38995e+05    9.18888e+05   -5.64684e+04   -7.06320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89271e+04   -5.68624e+06    1.12886e+06   -4.55738e+06    5.61877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.12975e+02   -1.00730e+01    5.21452e-06


DD  step 40144999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.561
           Step           Time
       40145000    80290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17111e+04    6.09046e+04    4.06180e+04    3.60531e+03   -9.44469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95173e+04    3.39540e+05    9.18164e+05   -5.64238e+04   -7.05926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93020e+04   -5.68176e+06    1.13190e+06   -4.54986e+06    5.62004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.12639e+02    4.27368e+01    5.32516e-06


DD  step 40149999  vol min/aver 0.673  load imb.: force  3.8%  pme mesh/force 0.600
           Step           Time
       40150000    80300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19505e+04    6.02146e+04    4.02014e+04    3.58220e+03   -9.60002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91823e+04    3.39605e+05    9.14596e+05   -5.65231e+04   -7.05808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94344e+04   -5.68544e+06    1.12705e+06   -4.55839e+06    5.62129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08947e+02   -2.13388e+02    6.65536e+00    5.26428e-06


DD  step 40154999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.591
           Step           Time
       40155000    80310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17543e+04    6.00488e+04    4.01694e+04    3.73840e+03   -9.48920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94814e+04    3.39618e+05    9.15086e+05   -5.65284e+04   -7.05963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88134e+04   -5.68694e+06    1.13521e+06   -4.55173e+06    5.62246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11184e+02   -2.13428e+02    3.72984e+01    5.29248e-06


DD  step 40159999  vol min/aver 0.684  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       40160000    80320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17802e+04    6.10982e+04    4.03936e+04    3.67142e+03   -9.36001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92860e+04    3.39696e+05    9.17594e+05   -5.64631e+04   -7.05637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92629e+04   -5.67941e+06    1.13449e+06   -4.54492e+06    5.62375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.12936e+02    5.40213e+01    5.20344e-06


DD  step 40164999  vol min/aver 0.705  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       40165000    80330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17284e+04    6.02394e+04    4.06624e+04    3.66684e+03   -9.47141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95042e+04    3.39510e+05    9.15125e+05   -5.64679e+04   -7.05728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91272e+04   -5.68365e+06    1.13241e+06   -4.55125e+06    5.62510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.12972e+02   -5.17339e+00    5.23190e-06


DD  step 40169999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       40170000    80340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17512e+04    6.07664e+04    4.02831e+04    3.65025e+03   -9.35172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92276e+04    3.39480e+05    9.14889e+05   -5.64494e+04   -7.05409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91187e+04   -5.68073e+06    1.13188e+06   -4.54885e+06    5.62626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.12833e+02    9.30771e-01    5.23115e-06


DD  step 40174999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.596
           Step           Time
       40175000    80350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16701e+04    6.01238e+04    4.00742e+04    3.60877e+03   -9.51725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93317e+04    3.40231e+05    9.14141e+05   -5.64255e+04   -7.05926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91254e+04   -5.68690e+06    1.12882e+06   -4.55808e+06    5.62754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.12652e+02   -4.18278e+01    5.28213e-06


DD  step 40179999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       40180000    80360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18496e+04    6.07046e+04    4.05849e+04    3.76969e+03   -9.71422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92220e+04    3.38996e+05    9.16680e+05   -5.64529e+04   -7.05907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95363e+04   -5.68389e+06    1.12704e+06   -4.55685e+06    5.62887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08946e+02   -2.12859e+02   -1.47411e+01    5.24709e-06


DD  step 40184999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       40185000    80370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20644e+04    6.02435e+04    4.02258e+04    3.54888e+03   -9.44412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92317e+04    3.38936e+05    9.13671e+05   -5.64547e+04   -7.05404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91193e+04   -5.68290e+06    1.13177e+06   -4.55114e+06    5.63003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.12872e+02   -5.22299e+01    5.16540e-06


DD  step 40189999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       40190000    80380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22773e+04    6.02643e+04    4.01360e+04    3.55834e+03   -9.45450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91474e+04    3.39463e+05    9.14849e+05   -5.64651e+04   -7.05886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92322e+04   -5.68585e+06    1.12786e+06   -4.55799e+06    5.63134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.12951e+02   -4.77216e+01    5.23336e-06


DD  step 40194999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       40195000    80390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20641e+04    6.08123e+04    4.01431e+04    3.53308e+03   -9.58070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93930e+04    3.38717e+05    9.14398e+05   -5.64547e+04   -7.05796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90685e+04   -5.68587e+06    1.13516e+06   -4.55071e+06    5.63253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11171e+02   -2.12873e+02   -1.63537e+01    5.21449e-06


DD  step 40199999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       40200000    80400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20635e+04    6.01657e+04    4.02504e+04    3.60224e+03   -9.61721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93152e+04    3.39543e+05    9.16552e+05   -5.63950e+04   -7.05915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92931e+04   -5.68438e+06    1.13147e+06   -4.55291e+06    5.63378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.12423e+02   -3.30182e+01    5.15874e-06


DD  step 40204999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.591
           Step           Time
       40205000    80410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20582e+04    6.13859e+04    4.03599e+04    3.66180e+03   -9.58317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93150e+04    3.38991e+05    9.20033e+05   -5.65281e+04   -7.06129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93337e+04   -5.68226e+06    1.13285e+06   -4.54942e+06    5.63513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10536e+02   -2.13426e+02    5.11219e+01    5.12286e-06

Writing checkpoint, step 40208950 at Mon Jan 16 10:19:29 2023



DD  step 40209999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       40210000    80420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16975e+04    6.06520e+04    4.01273e+04    3.62970e+03   -9.62333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.97382e+04    3.39110e+05    9.16524e+05   -5.64828e+04   -7.05875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90933e+04   -5.68429e+06    1.13034e+06   -4.55395e+06    5.63637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.13084e+02    3.00973e+01    5.15323e-06


DD  step 40214999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       40215000    80430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19729e+04    6.11350e+04    4.03661e+04    3.67383e+03   -9.58833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93808e+04    3.39013e+05    9.18713e+05   -5.64793e+04   -7.06102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91071e+04   -5.68373e+06    1.12963e+06   -4.55410e+06    5.63767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.13058e+02    5.89503e+01    5.18993e-06


DD  step 40219999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.593
           Step           Time
       40220000    80440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14559e+04    6.09260e+04    4.06442e+04    3.59891e+03   -9.31500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93004e+04    3.39193e+05    9.14380e+05   -5.64418e+04   -7.05852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91227e+04   -5.68565e+06    1.12934e+06   -4.55631e+06    5.63889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.12775e+02   -4.72856e+01    5.21905e-06


DD  step 40224999  vol min/aver 0.656  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       40225000    80450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17107e+04    6.06203e+04    4.03382e+04    3.64531e+03   -9.63909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93071e+04    3.39645e+05    9.18212e+05   -5.64456e+04   -7.06221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92464e+04   -5.68557e+06    1.12848e+06   -4.55709e+06    5.64014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.12804e+02    4.22207e+01    5.33856e-06


DD  step 40229999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       40230000    80460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23487e+04    6.10491e+04    4.03053e+04    3.59815e+03   -9.49984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92345e+04    3.38820e+05    9.16545e+05   -5.64773e+04   -7.05818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93137e+04   -5.68294e+06    1.13249e+06   -4.55045e+06    5.64143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.13043e+02   -1.75485e+01    5.18942e-06


DD  step 40234999  vol min/aver 0.675  load imb.: force  6.6%  pme mesh/force 0.605
           Step           Time
       40235000    80470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20817e+04    6.06117e+04    4.06465e+04    3.72852e+03   -9.60568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93603e+04    3.39972e+05    9.17968e+05   -5.65256e+04   -7.06023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92707e+04   -5.68272e+06    1.13111e+06   -4.55162e+06    5.64270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.13407e+02    4.08461e+01    5.17172e-06


DD  step 40239999  vol min/aver 0.663  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       40240000    80480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20459e+04    6.04825e+04    4.04574e+04    3.66951e+03   -9.46729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92247e+04    3.39397e+05    9.16790e+05   -5.64236e+04   -7.06254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92860e+04   -5.68707e+06    1.13524e+06   -4.55183e+06    5.64394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11193e+02   -2.12638e+02   -2.42214e+01    5.31259e-06


DD  step 40244999  vol min/aver 0.661  load imb.: force  3.8%  pme mesh/force 0.605
           Step           Time
       40245000    80490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19510e+04    6.03792e+04    4.03767e+04    3.71679e+03   -9.52857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93907e+04    3.40353e+05    9.14068e+05   -5.64158e+04   -7.05171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92090e+04   -5.67821e+06    1.13025e+06   -4.54796e+06    5.64526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.12579e+02    5.43686e-01    5.16223e-06


DD  step 40249999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       40250000    80500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17206e+04    6.09095e+04    4.03474e+04    3.59723e+03   -9.45942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92305e+04    3.38902e+05    9.14434e+05   -5.65434e+04   -7.05673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93770e+04   -5.68421e+06    1.13259e+06   -4.55163e+06    5.64652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.13541e+02   -1.15247e+01    5.20828e-06


DD  step 40254999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       40255000    80510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20779e+04    6.05906e+04    4.01773e+04    3.40045e+03   -9.61294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92687e+04    3.39537e+05    9.19454e+05   -5.65574e+04   -7.06687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90163e+04   -5.68952e+06    1.13037e+06   -4.55915e+06    5.64778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.13646e+02    1.43388e+01    5.17098e-06


DD  step 40259999  vol min/aver 0.649  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       40260000    80520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19118e+04    6.05278e+04    4.05363e+04    3.52142e+03   -9.43244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95000e+04    3.39466e+05    9.15291e+05   -5.64561e+04   -7.05936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92850e+04   -5.68521e+06    1.13417e+06   -4.55104e+06    5.64900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10900e+02   -2.12883e+02   -3.39963e+01    5.23060e-06


DD  step 40264999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       40265000    80530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15189e+04    6.07789e+04    4.03192e+04    3.55453e+03   -9.74658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93775e+04    3.39529e+05    9.19625e+05   -5.65572e+04   -7.06371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91634e+04   -5.68615e+06    1.13179e+06   -4.55436e+06    5.65030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10246e+02   -2.13645e+02    5.51741e+01    5.15322e-06


DD  step 40269999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       40270000    80540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17913e+04    5.99530e+04    4.03287e+04    3.60770e+03   -9.63213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93906e+04    3.40294e+05    9.10832e+05   -5.64769e+04   -7.05340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90929e+04   -5.68422e+06    1.13196e+06   -4.55226e+06    5.65152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.13039e+02   -6.10894e+01    5.15375e-06


DD  step 40274999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       40275000    80550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    6.10452e+04    4.06121e+04    3.69737e+03   -9.69301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93118e+04    3.39668e+05    9.19803e+05   -5.64983e+04   -7.05993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92646e+04   -5.68109e+06    1.12821e+06   -4.55288e+06    5.65293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.13201e+02    8.38458e+01    5.17627e-06


DD  step 40279999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       40280000    80560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15848e+04    6.08667e+04    4.02882e+04    3.49586e+03   -9.34612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92616e+04    3.39132e+05    9.17552e+05   -5.64676e+04   -7.06116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92331e+04   -5.68556e+06    1.12930e+06   -4.55626e+06    5.65423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.12970e+02    1.05428e+01    5.13144e-06


DD  step 40284999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       40285000    80570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16833e+04    6.10320e+04    4.02997e+04    3.63853e+03   -9.54196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94758e+04    3.39385e+05    9.13620e+05   -5.64881e+04   -7.05842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96439e+04   -5.68568e+06    1.13210e+06   -4.55358e+06    5.65542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.13124e+02   -2.42391e+01    5.10737e-06


DD  step 40289999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       40290000    80580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19655e+04    6.12776e+04    4.00575e+04    3.68612e+03   -9.45237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92710e+04    3.39104e+05    9.20854e+05   -5.65310e+04   -7.06614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93322e+04   -5.68657e+06    1.12947e+06   -4.55710e+06    5.65672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.13448e+02    6.14212e+01    5.20846e-06


DD  step 40294999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       40295000    80590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16555e+04    6.15754e+04    4.03980e+04    3.60865e+03   -9.61234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94484e+04    3.39703e+05    9.16630e+05   -5.64898e+04   -7.05761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95147e+04   -5.68118e+06    1.12786e+06   -4.55332e+06    5.65802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.13137e+02    3.87521e+01    5.11252e-06


DD  step 40299999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.562
           Step           Time
       40300000    80600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22413e+04    6.01538e+04    4.00686e+04    3.66967e+03   -9.48501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93744e+04    3.39757e+05    9.14268e+05   -5.65317e+04   -7.05573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93132e+04   -5.68290e+06    1.13283e+06   -4.55007e+06    5.65922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.13453e+02    1.06246e+01    5.14915e-06


DD  step 40304999  vol min/aver 0.707  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       40305000    80610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    6.11728e+04    4.05783e+04    3.59403e+03   -9.34407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90779e+04    3.38902e+05    9.16620e+05   -5.64413e+04   -7.05842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89446e+04   -5.68358e+06    1.13042e+06   -4.55316e+06    5.66043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.12771e+02    1.17821e+00    5.12231e-06


DD  step 40309999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       40310000    80620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19832e+04    6.10835e+04    4.02481e+04    3.52941e+03   -9.27814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91721e+04    3.38682e+05    9.12962e+05   -5.65212e+04   -7.05007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90446e+04   -5.67916e+06    1.13155e+06   -4.54761e+06    5.66175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.13374e+02   -5.79718e+00    5.17919e-06


DD  step 40314999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       40315000    80630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19472e+04    6.05460e+04    4.04164e+04    3.68679e+03   -9.40958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93659e+04    3.39668e+05    9.14348e+05   -5.65549e+04   -7.05608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91241e+04   -5.68295e+06    1.12865e+06   -4.55429e+06    5.66307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.13628e+02   -6.50032e+00    5.14651e-06


DD  step 40319999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.568
           Step           Time
       40320000    80640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21595e+04    6.08422e+04    4.01478e+04    3.53987e+03   -9.48023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92202e+04    3.39370e+05    9.12124e+05   -5.64747e+04   -7.05310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92159e+04   -5.68243e+06    1.12949e+06   -4.55295e+06    5.66438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09616e+02   -2.13023e+02   -4.61325e+01    5.23832e-06


DD  step 40324999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       40325000    80650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15406e+04    6.07449e+04    4.05088e+04    3.54225e+03   -9.40458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95192e+04    3.39184e+05    9.09653e+05   -5.64409e+04   -7.05400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94442e+04   -5.68571e+06    1.13128e+06   -4.55444e+06    5.66556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.12769e+02   -7.33886e+01    5.15936e-06


DD  step 40329999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       40330000    80660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24439e+04    6.07658e+04    4.05170e+04    3.59285e+03   -9.29297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92744e+04    3.39392e+05    9.22036e+05   -5.64714e+04   -7.06874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91835e+04   -5.68730e+06    1.13284e+06   -4.55446e+06    5.66695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.12998e+02    2.56864e+01    5.05506e-06


DD  step 40334999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       40335000    80670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22099e+04    6.05503e+04    4.04167e+04    3.72139e+03   -9.57401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92034e+04    3.39782e+05    9.13198e+05   -5.64278e+04   -7.05382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92699e+04   -5.68147e+06    1.13139e+06   -4.55008e+06    5.66817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.12670e+02   -4.02470e+01    5.17977e-06


DD  step 40339999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.566
           Step           Time
       40340000    80680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19214e+04    6.03802e+04    4.01925e+04    3.77415e+03   -9.34265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93694e+04    3.39743e+05    9.14898e+05   -5.65600e+04   -7.05998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90062e+04   -5.68660e+06    1.13036e+06   -4.55624e+06    5.66949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.13666e+02   -3.35442e+00    5.11529e-06


DD  step 40344999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       40345000    80690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18644e+04    6.13129e+04    4.03508e+04    3.56169e+03   -9.44516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94210e+04    3.39654e+05    9.18650e+05   -5.64713e+04   -7.05905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89419e+04   -5.68121e+06    1.13150e+06   -4.54970e+06    5.67074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.12997e+02    4.70448e+01    5.17333e-06


DD  step 40349999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       40350000    80700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18091e+04    6.12970e+04    3.99224e+04    3.67691e+03   -9.22406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92801e+04    3.39449e+05    9.21003e+05   -5.64363e+04   -7.06393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90021e+04   -5.68415e+06    1.13091e+06   -4.55324e+06    5.67201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.12734e+02    6.60245e+01    5.06329e-06


DD  step 40354999  vol min/aver 0.667  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       40355000    80710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22863e+04    6.07878e+04    4.00320e+04    3.62576e+03   -9.39794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91163e+04    3.39763e+05    9.20907e+05   -5.64539e+04   -7.06465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93726e+04   -5.68461e+06    1.12868e+06   -4.55593e+06    5.67338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09395e+02   -2.12867e+02    4.93405e+00    5.12763e-06


DD  step 40359999  vol min/aver 0.670  load imb.: force  3.5%  pme mesh/force 0.567
           Step           Time
       40360000    80720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17593e+04    6.08947e+04    4.03721e+04    3.58706e+03   -9.43504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93126e+04    3.40286e+05    9.18823e+05   -5.65157e+04   -7.05881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89585e+04   -5.68077e+06    1.13025e+06   -4.55052e+06    5.67452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.13332e+02    1.00025e+02    5.16489e-06


DD  step 40364999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       40365000    80730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21141e+04    6.06569e+04    4.02087e+04    3.67539e+03   -9.43598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94826e+04    3.39245e+05    9.18963e+05   -5.64474e+04   -7.06108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92495e+04   -5.68337e+06    1.13141e+06   -4.55196e+06    5.67581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.12817e+02    3.26408e+01    5.11434e-06


DD  step 40369999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.588
           Step           Time
       40370000    80740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17179e+04    6.09949e+04    4.02835e+04    3.65258e+03   -9.51776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92371e+04    3.39237e+05    9.14344e+05   -5.64763e+04   -7.05827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89439e+04   -5.68586e+06    1.13302e+06   -4.55284e+06    5.67707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.13035e+02   -2.11811e+01    5.06352e-06


DD  step 40374999  vol min/aver 0.678  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       40375000    80750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19588e+04    6.11777e+04    4.02851e+04    3.64180e+03   -9.45571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94718e+04    3.39361e+05    9.16606e+05   -5.64606e+04   -7.06061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95017e+04   -5.68453e+06    1.13112e+06   -4.55341e+06    5.67833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.12917e+02   -2.04187e+01    5.19052e-06


DD  step 40379999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.571
           Step           Time
       40380000    80760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21806e+04    6.05246e+04    4.03732e+04    3.69624e+03   -9.42990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93348e+04    3.39169e+05    9.15758e+05   -5.64450e+04   -7.05539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92366e+04   -5.68099e+06    1.13028e+06   -4.55071e+06    5.67954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.12799e+02   -1.67245e+00    5.15281e-06


DD  step 40384999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.599
           Step           Time
       40385000    80770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20278e+04    6.10386e+04    4.01095e+04    3.55552e+03   -9.53115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94295e+04    3.39256e+05    9.19558e+05   -5.64510e+04   -7.06535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90177e+04   -5.68734e+06    1.12932e+06   -4.55802e+06    5.68093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.12845e+02    3.38562e+01    5.19020e-06

Writing checkpoint, step 40385850 at Mon Jan 16 10:34:29 2023



DD  step 40389999  vol min/aver 0.695  load imb.: force  3.8%  pme mesh/force 0.595
           Step           Time
       40390000    80780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19508e+04    6.07679e+04    4.04296e+04    3.62769e+03   -9.34334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92710e+04    3.38884e+05    9.13525e+05   -5.64637e+04   -7.05745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93668e+04   -5.68543e+06    1.13062e+06   -4.55481e+06    5.68211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.12940e+02   -4.97443e+01    5.21631e-06


DD  step 40394999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       40395000    80790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19690e+04    6.06953e+04    4.01345e+04    3.59260e+03   -9.41516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92691e+04    3.40017e+05    9.14221e+05   -5.63913e+04   -7.05623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91659e+04   -5.68297e+06    1.13260e+06   -4.55037e+06    5.68339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.12395e+02   -4.61479e+01    5.23683e-06


DD  step 40399999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.591
           Step           Time
       40400000    80800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17258e+04    6.06540e+04    4.01103e+04    3.56338e+03   -9.46686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95446e+04    3.39278e+05    9.14412e+05   -5.64637e+04   -7.05839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90564e+04   -5.68598e+06    1.13318e+06   -4.55280e+06    5.68461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.12941e+02   -2.53609e+01    5.19231e-06


DD  step 40404999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.591
           Step           Time
       40405000    80810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18246e+04    6.05556e+04    4.06509e+04    3.63090e+03   -9.68567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95236e+04    3.40763e+05    9.21111e+05   -5.64330e+04   -7.06528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91866e+04   -5.68415e+06    1.13353e+06   -4.55061e+06    5.68589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.12709e+02    7.91573e+01    5.21117e-06


DD  step 40409999  vol min/aver 0.696  load imb.: force  3.8%  pme mesh/force 0.553
           Step           Time
       40410000    80820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17282e+04    6.09396e+04    4.01084e+04    3.70348e+03   -9.53532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93543e+04    3.39971e+05    9.15993e+05   -5.65056e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89276e+04   -5.68335e+06    1.13316e+06   -4.55019e+06    5.68718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.13256e+02    1.21170e+01    5.10951e-06


DD  step 40414999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       40415000    80830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20959e+04    6.01595e+04    4.03183e+04    3.60500e+03   -9.46614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95686e+04    3.39844e+05    9.14940e+05   -5.64821e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92028e+04   -5.68456e+06    1.12835e+06   -4.55621e+06    5.68843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09305e+02   -2.13079e+02   -4.43719e+00    5.18483e-06


DD  step 40419999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       40420000    80840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23559e+04    6.07216e+04    4.01804e+04    3.57483e+03   -9.33868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91106e+04    3.40290e+05    9.17498e+05   -5.64641e+04   -7.06146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88784e+04   -5.68465e+06    1.13086e+06   -4.55379e+06    5.68969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.12943e+02   -1.92575e+01    5.10240e-06


DD  step 40424999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       40425000    80850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20088e+04    6.04886e+04    4.02034e+04    3.78834e+03   -9.48003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92750e+04    3.40124e+05    9.17364e+05   -5.64853e+04   -7.06173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91440e+04   -5.68530e+06    1.13245e+06   -4.55285e+06    5.69106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.13103e+02   -1.79253e+00    5.21050e-06


DD  step 40429999  vol min/aver 0.683  load imb.: force  4.4%  pme mesh/force 0.592
           Step           Time
       40430000    80860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18073e+04    6.06907e+04    4.04233e+04    3.59226e+03   -9.56929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93799e+04    3.39165e+05    9.13301e+05   -5.64230e+04   -7.05414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93056e+04   -5.68246e+06    1.13165e+06   -4.55081e+06    5.69220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.12634e+02   -6.06426e+01    5.21410e-06


DD  step 40434999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       40435000    80870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18532e+04    5.93579e+04    4.05281e+04    3.50452e+03   -9.45069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92456e+04    3.41201e+05    9.15434e+05   -5.64908e+04   -7.06405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91323e+04   -5.68973e+06    1.12910e+06   -4.56063e+06    5.69348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.13144e+02   -3.58313e+01    5.10490e-06


DD  step 40439999  vol min/aver 0.691  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       40440000    80880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21832e+04    6.05973e+04    4.00876e+04    3.60914e+03   -9.54290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93628e+04    3.40052e+05    9.19619e+05   -5.65106e+04   -7.06589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93312e+04   -5.68710e+06    1.13368e+06   -4.55341e+06    5.69476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.13294e+02    2.37964e+01    5.16811e-06


DD  step 40444999  vol min/aver 0.683  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       40445000    80890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20770e+04    6.00500e+04    4.03778e+04    3.63055e+03   -9.75526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92607e+04    3.39745e+05    9.15391e+05   -5.65127e+04   -7.06020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88370e+04   -5.68710e+06    1.13159e+06   -4.55551e+06    5.69601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.13309e+02   -1.08061e+01    5.11631e-06


DD  step 40449999  vol min/aver 0.692  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       40450000    80900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19943e+04    6.11102e+04    4.02986e+04    3.52925e+03   -9.44821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92487e+04    3.39461e+05    9.12230e+05   -5.64564e+04   -7.05140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91864e+04   -5.68024e+06    1.13389e+06   -4.54635e+06    5.69738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.12885e+02   -5.39956e+01    5.10406e-06


DD  step 40454999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.585
           Step           Time
       40455000    80910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19520e+04    6.10374e+04    4.02634e+04    3.66130e+03   -9.59034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94970e+04    3.39920e+05    9.16510e+05   -5.64799e+04   -7.05899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89611e+04   -5.68326e+06    1.13635e+06   -4.54691e+06    5.69865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11497e+02   -2.13062e+02    4.03575e+01    5.15839e-06


DD  step 40459999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       40460000    80920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17269e+04    6.07338e+04    4.03507e+04    3.72995e+03   -9.47611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92653e+04    3.39950e+05    9.13651e+05   -5.64699e+04   -7.05825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90253e+04   -5.68576e+06    1.13289e+06   -4.55287e+06    5.69994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.12987e+02   -2.87874e+01    5.23625e-06


DD  step 40464999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.564
           Step           Time
       40465000    80930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15958e+04    6.07400e+04    4.03264e+04    3.58982e+03   -9.51452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94061e+04    3.40626e+05    9.14530e+05   -5.65346e+04   -7.05756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89656e+04   -5.68383e+06    1.13191e+06   -4.55192e+06    5.70120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.13475e+02    1.66538e+01    5.25867e-06


DD  step 40469999  vol min/aver 0.690  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       40470000    80940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23031e+04    6.09390e+04    4.01476e+04    3.55926e+03   -9.54706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93307e+04    3.40480e+05    9.16759e+05   -5.64365e+04   -7.06120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94915e+04   -5.68417e+06    1.13348e+06   -4.55069e+06    5.70251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.12735e+02   -3.38653e+01    5.16247e-06


DD  step 40474999  vol min/aver 0.670  load imb.: force  4.6%  pme mesh/force 0.586
           Step           Time
       40475000    80950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19228e+04    5.99588e+04    4.05117e+04    3.59479e+03   -9.48491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93074e+04    3.40901e+05    9.16629e+05   -5.64923e+04   -7.06303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92340e+04   -5.68695e+06    1.13106e+06   -4.55589e+06    5.70372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.13156e+02    1.12263e+00    5.12727e-06


DD  step 40479999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       40480000    80960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20938e+04    6.05769e+04    4.02933e+04    3.58205e+03   -9.58291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92210e+04    3.39954e+05    9.19338e+05   -5.64867e+04   -7.06239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92028e+04   -5.68419e+06    1.13189e+06   -4.55231e+06    5.70502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.13113e+02    4.21652e+01    5.22153e-06


DD  step 40484999  vol min/aver 0.661  load imb.: force  3.3%  pme mesh/force 0.567
           Step           Time
       40485000    80970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20553e+04    6.03589e+04    4.00687e+04    3.73443e+03   -9.53994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94060e+04    3.40246e+05    9.17479e+05   -5.64892e+04   -7.05885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88961e+04   -5.68263e+06    1.13103e+06   -4.55161e+06    5.70634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.13132e+02    3.58984e+01    5.40040e-06


DD  step 40489999  vol min/aver 0.653  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       40490000    80980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15652e+04    6.04863e+04    4.03283e+04    3.70774e+03   -9.51484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93080e+04    3.40290e+05    9.13463e+05   -5.65062e+04   -7.05280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90362e+04   -5.68064e+06    1.13089e+06   -4.54975e+06    5.70756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.13260e+02   -1.84466e+01    5.17795e-06


DD  step 40494999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
       40495000    80990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17411e+04    6.07550e+04    4.00390e+04    3.82162e+03   -9.48657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92644e+04    3.39591e+05    9.22869e+05   -5.64406e+04   -7.06588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93727e+04   -5.68436e+06    1.12727e+06   -4.55709e+06    5.70890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09007e+02   -2.12766e+02    5.43720e+01    5.16945e-06


DD  step 40499999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       40500000    81000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18425e+04    6.06728e+04    4.02034e+04    3.49907e+03   -9.53994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94498e+04    3.39554e+05    9.20656e+05   -5.64793e+04   -7.06699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90423e+04   -5.68809e+06    1.13240e+06   -4.55569e+06    5.71015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.13057e+02    6.25001e+01    5.14302e-06


DD  step 40504999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       40505000    81010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17430e+04    6.03884e+04    4.03832e+04    3.52839e+03   -9.41624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94295e+04    3.40050e+05    9.14547e+05   -5.64617e+04   -7.06180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90909e+04   -5.68852e+06    1.13367e+06   -4.55485e+06    5.71136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.12925e+02   -5.01137e+00    5.25107e-06


DD  step 40509999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       40510000    81020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19155e+04    6.10543e+04    3.98561e+04    3.64234e+03   -9.46733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93005e+04    3.39582e+05    9.16827e+05   -5.64894e+04   -7.06563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87892e+04   -5.69062e+06    1.13041e+06   -4.56020e+06    5.71279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.13134e+02   -5.84750e+00    5.24770e-06


DD  step 40514999  vol min/aver 0.665  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       40515000    81030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22314e+04    6.13700e+04    4.02512e+04    3.64472e+03   -9.49304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91117e+04    3.39086e+05    9.14325e+05   -5.64485e+04   -7.05341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89084e+04   -5.68043e+06    1.13207e+06   -4.54836e+06    5.71398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.12826e+02   -4.14214e+01    5.24505e-06


DD  step 40519999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       40520000    81040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16884e+04    6.04696e+04    3.98051e+04    3.60480e+03   -9.44876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95301e+04    3.40442e+05    9.17844e+05   -5.64606e+04   -7.05952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89586e+04   -5.68308e+06    1.13292e+06   -4.55017e+06    5.71532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.12917e+02    4.25169e+01    5.13383e-06


DD  step 40524999  vol min/aver 0.640  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       40525000    81050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15294e+04    6.12022e+04    4.00513e+04    3.65161e+03   -9.55277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93536e+04    3.40288e+05    9.15327e+05   -5.64185e+04   -7.05810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93034e+04   -5.68337e+06    1.13355e+06   -4.54982e+06    5.71656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.12600e+02   -7.97940e+00    5.14550e-06


DD  step 40529999  vol min/aver 0.656  load imb.: force  3.6%  pme mesh/force 0.589
           Step           Time
       40530000    81060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17399e+04    6.04694e+04    4.03225e+04    3.57816e+03   -9.47604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92341e+04    3.39830e+05    9.15403e+05   -5.64644e+04   -7.06305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90203e+04   -5.68939e+06    1.12988e+06   -4.55952e+06    5.71785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.12946e+02   -3.78197e+01    5.18417e-06


DD  step 40534999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.570
           Step           Time
       40535000    81070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22492e+04    6.03956e+04    4.00179e+04    3.55766e+03   -9.46973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91687e+04    3.39271e+05    9.14903e+05   -5.64388e+04   -7.05968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91688e+04   -5.68686e+06    1.13059e+06   -4.55627e+06    5.71914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.12753e+02   -4.77776e+01    5.17928e-06


DD  step 40539999  vol min/aver 0.707  load imb.: force  3.2%  pme mesh/force 0.595
           Step           Time
       40540000    81080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18813e+04    6.07182e+04    4.00978e+04    3.69123e+03   -9.53090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92325e+04    3.39340e+05    9.22067e+05   -5.64528e+04   -7.06846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90658e+04   -5.68835e+06    1.12774e+06   -4.56061e+06    5.72044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.12858e+02    5.46254e+01    5.13914e-06


DD  step 40544999  vol min/aver 0.672  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       40545000    81090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21310e+04    6.19635e+04    4.00650e+04    3.91435e+03   -9.60436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89395e+04    3.38843e+05    9.14748e+05   -5.63342e+04   -7.05514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94512e+04   -5.68103e+06    1.13121e+06   -4.54981e+06    5.72168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.11965e+02   -7.22023e+01    5.16218e-06


DD  step 40549999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       40550000    81100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21902e+04    6.08780e+04    4.02618e+04    3.68975e+03   -9.41999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90707e+04    3.39106e+05    9.16955e+05   -5.64084e+04   -7.05807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91358e+04   -5.68261e+06    1.12795e+06   -4.55466e+06    5.72295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.12524e+02   -3.10743e+01    5.18459e-06


DD  step 40554999  vol min/aver 0.655  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       40555000    81110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21592e+04    6.06206e+04    4.00568e+04    3.70739e+03   -9.45999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94154e+04    3.39661e+05    9.17751e+05   -5.64895e+04   -7.06114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91943e+04   -5.68452e+06    1.12943e+06   -4.55509e+06    5.72431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.13135e+02    2.42411e+01    5.07996e-06


DD  step 40559999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       40560000    81120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20520e+04    6.00849e+04    3.99940e+04    3.49803e+03   -9.46048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92327e+04    3.39608e+05    9.16296e+05   -5.64740e+04   -7.05810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89466e+04   -5.68432e+06    1.13184e+06   -4.55248e+06    5.72540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.13018e+02    1.99743e+01    5.15147e-06

Writing checkpoint, step 40562900 at Mon Jan 16 10:49:29 2023



DD  step 40564999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       40565000    81130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21169e+04    6.06472e+04    4.02168e+04    3.76138e+03   -9.46124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93382e+04    3.39760e+05    9.18277e+05   -5.64538e+04   -7.06285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90553e+04   -5.68559e+06    1.13183e+06   -4.55375e+06    5.72679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.12865e+02    2.22042e+01    5.11863e-06


DD  step 40569999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       40570000    81140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16526e+04    6.13930e+04    4.01458e+04    3.55384e+03   -9.32359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92212e+04    3.39708e+05    9.18168e+05   -5.64772e+04   -7.06198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91161e+04   -5.68482e+06    1.13182e+06   -4.55299e+06    5.72804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.13042e+02   -1.51881e+00    5.16015e-06


DD  step 40574999  vol min/aver 0.636  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       40575000    81150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18699e+04    5.99649e+04    4.00891e+04    3.84147e+03   -9.37850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93075e+04    3.38958e+05    9.12032e+05   -5.63651e+04   -7.05000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93652e+04   -5.68032e+06    1.13223e+06   -4.54809e+06    5.72925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.12198e+02   -9.25271e+01    5.18738e-06


DD  step 40579999  vol min/aver 0.651  load imb.: force  3.6%  pme mesh/force 0.596
           Step           Time
       40580000    81160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21379e+04    6.07772e+04    4.01107e+04    3.67515e+03   -9.55002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92183e+04    3.40194e+05    9.16877e+05   -5.64959e+04   -7.05801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92536e+04   -5.68181e+06    1.12910e+06   -4.55271e+06    5.73064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.13183e+02    1.40162e+01    5.05795e-06


DD  step 40584999  vol min/aver 0.685  load imb.: force  2.1%  pme mesh/force 0.578
           Step           Time
       40585000    81170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26588e+04    6.08250e+04    4.00822e+04    3.61150e+03   -9.50872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91764e+04    3.39516e+05    9.20746e+05   -5.64405e+04   -7.06200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93983e+04   -5.68193e+06    1.13118e+06   -4.55075e+06    5.73186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.12766e+02    4.84615e+01    5.06448e-06


DD  step 40589999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.596
           Step           Time
       40590000    81180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18953e+04    6.03689e+04    3.99597e+04    3.58411e+03   -9.32181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91922e+04    3.40499e+05    9.17196e+05   -5.65154e+04   -7.05911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93980e+04   -5.68286e+06    1.13055e+06   -4.55230e+06    5.73304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.13330e+02    2.19084e+01    5.14485e-06


DD  step 40594999  vol min/aver 0.685  load imb.: force  6.0%  pme mesh/force 0.606
           Step           Time
       40595000    81190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16348e+04    6.05764e+04    4.01520e+04    3.63303e+03   -9.39612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91443e+04    3.39716e+05    9.18421e+05   -5.64904e+04   -7.06173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91101e+04   -5.68523e+06    1.13070e+06   -4.55453e+06    5.73433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.13141e+02    2.82358e+01    5.16029e-06


DD  step 40599999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       40600000    81200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24814e+04    6.04585e+04    4.01181e+04    3.69159e+03   -9.41938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91388e+04    3.39603e+05    9.15702e+05   -5.65313e+04   -7.06020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89690e+04   -5.68599e+06    1.13409e+06   -4.55190e+06    5.73559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.13450e+02   -1.67951e+01    5.25013e-06


DD  step 40604999  vol min/aver 0.679  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
       40605000    81210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21006e+04    6.09901e+04    4.00431e+04    3.62958e+03   -9.54114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93187e+04    3.39555e+05    9.18271e+05   -5.64549e+04   -7.05885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93774e+04   -5.68156e+06    1.12951e+06   -4.55205e+06    5.73682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.12874e+02    2.63205e+01    5.12864e-06


DD  step 40609999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       40610000    81220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18751e+04    6.10592e+04    4.03262e+04    3.66937e+03   -9.41099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94276e+04    3.39519e+05    9.20935e+05   -5.65075e+04   -7.06393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88244e+04   -5.68421e+06    1.13022e+06   -4.55399e+06    5.73820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.13270e+02    6.92319e+01    5.09482e-06


DD  step 40614999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       40615000    81230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17205e+04    6.04024e+04    4.00565e+04    3.59100e+03   -9.39375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92169e+04    3.40245e+05    9.21656e+05   -5.65365e+04   -7.07137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92507e+04   -5.69116e+06    1.13060e+06   -4.56056e+06    5.73936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.13489e+02    2.68592e+01    5.08173e-06


DD  step 40619999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       40620000    81240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19540e+04    6.07219e+04    4.02933e+04    3.56184e+03   -9.65655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94270e+04    3.39631e+05    9.15887e+05   -5.64565e+04   -7.05246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89681e+04   -5.67812e+06    1.13071e+06   -4.54741e+06    5.74067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.12886e+02    4.39610e+01    5.17860e-06


DD  step 40624999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       40625000    81250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22157e+04    6.00696e+04    3.99769e+04    3.49677e+03   -9.40042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92810e+04    3.39586e+05    9.14803e+05   -5.64465e+04   -7.05172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94947e+04   -5.67864e+06    1.13204e+06   -4.54660e+06    5.74192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.12811e+02    3.70325e+00    5.20922e-06


DD  step 40629999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       40630000    81260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18563e+04    6.08610e+04    4.02971e+04    3.62343e+03   -9.29891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95809e+04    3.39428e+05    9.21016e+05   -5.65175e+04   -7.06806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92266e+04   -5.68798e+06    1.13189e+06   -4.55609e+06    5.74325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.13346e+02    8.35368e+01    5.17845e-06


DD  step 40634999  vol min/aver 0.626  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       40635000    81270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16383e+04    6.11794e+04    4.00415e+04    3.77098e+03   -9.44203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93717e+04    3.40006e+05    9.16589e+05   -5.63666e+04   -7.05945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90493e+04   -5.68361e+06    1.13205e+06   -4.55157e+06    5.74449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.12209e+02    2.44205e+01    5.02046e-06


DD  step 40639999  vol min/aver 0.617  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       40640000    81280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20229e+04    6.06277e+04    4.02219e+04    3.62912e+03   -9.38445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92084e+04    3.39457e+05    9.13898e+05   -5.64991e+04   -7.05363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90480e+04   -5.68140e+06    1.12837e+06   -4.55303e+06    5.74576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.13207e+02   -3.97458e+00    5.07451e-06


DD  step 40644999  vol min/aver 0.619  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       40645000    81290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20017e+04    6.11730e+04    4.01809e+04    3.70938e+03   -9.41662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93933e+04    3.38673e+05    9.15112e+05   -5.65211e+04   -7.05519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89603e+04   -5.68192e+06    1.13194e+06   -4.54998e+06    5.74699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.13373e+02    1.44559e+01    5.12425e-06


DD  step 40649999  vol min/aver 0.634  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       40650000    81300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22790e+04    5.98269e+04    4.02148e+04    3.74207e+03   -9.52672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93762e+04    3.39049e+05    9.15353e+05   -5.64568e+04   -7.06081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91431e+04   -5.68781e+06    1.13006e+06   -4.55775e+06    5.74822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.12888e+02   -5.63807e+01    5.09032e-06


DD  step 40654999  vol min/aver 0.640  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       40655000    81310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19051e+04    6.08429e+04    4.01880e+04    3.69499e+03   -9.50262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91772e+04    3.39367e+05    9.15722e+05   -5.64638e+04   -7.05838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93149e+04   -5.68413e+06    1.13295e+06   -4.55119e+06    5.74951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10564e+02   -2.12941e+02   -1.41313e+01    5.14164e-06


DD  step 40659999  vol min/aver 0.641  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       40660000    81320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19055e+04    6.09160e+04    4.04686e+04    3.47059e+03   -9.41184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94177e+04    3.39220e+05    9.17462e+05   -5.64603e+04   -7.05701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93503e+04   -5.68067e+06    1.12736e+06   -4.55331e+06    5.75085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09032e+02   -2.12915e+02    4.55403e+01    5.14665e-06


DD  step 40664999  vol min/aver 0.631  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       40665000    81330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20951e+04    6.05955e+04    4.04241e+04    3.53179e+03   -9.41355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93863e+04    3.38347e+05    9.20468e+05   -5.64652e+04   -7.06238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97107e+04   -5.68370e+06    1.12956e+06   -4.55414e+06    5.75209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.12952e+02    3.09674e+01    5.06858e-06


DD  step 40669999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       40670000    81340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20758e+04    6.11159e+04    4.03983e+04    3.48833e+03   -9.55890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92191e+04    3.39290e+05    9.20125e+05   -5.64319e+04   -7.06060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92927e+04   -5.68158e+06    1.13163e+06   -4.54996e+06    5.75332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.12701e+02    3.62822e+01    5.12677e-06


DD  step 40674999  vol min/aver 0.630  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       40675000    81350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17991e+04    6.04709e+04    4.03954e+04    3.62629e+03   -9.52276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94263e+04    3.39027e+05    9.19522e+05   -5.64982e+04   -7.06242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93699e+04   -5.68480e+06    1.13175e+06   -4.55305e+06    5.75457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.13200e+02    7.34189e+01    5.10116e-06


DD  step 40679999  vol min/aver 0.652  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       40680000    81360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19519e+04    6.03692e+04    4.03006e+04    3.64236e+03   -9.57048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93260e+04    3.39616e+05    9.13119e+05   -5.64309e+04   -7.05602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95704e+04   -5.68412e+06    1.13158e+06   -4.55255e+06    5.75582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.12693e+02   -5.94259e+01    5.06630e-06


DD  step 40684999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       40685000    81370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22951e+04    5.98957e+04    4.03906e+04    3.62663e+03   -9.62639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91973e+04    3.39700e+05    9.18459e+05   -5.65430e+04   -7.06786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90997e+04   -5.69137e+06    1.13561e+06   -4.55575e+06    5.75708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.13538e+02   -2.05206e+01    5.04013e-06


DD  step 40689999  vol min/aver 0.628  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       40690000    81380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20274e+04    6.10285e+04    4.01169e+04    3.73196e+03   -9.35332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90730e+04    3.39287e+05    9.16718e+05   -5.64674e+04   -7.05969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91232e+04   -5.68440e+06    1.13070e+06   -4.55370e+06    5.75837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.12968e+02   -4.07672e+01    5.05714e-06


DD  step 40694999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.569
           Step           Time
       40695000    81390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18574e+04    6.04466e+04    4.01578e+04    3.69272e+03   -9.37082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91639e+04    3.39483e+05    9.19392e+05   -5.65258e+04   -7.06925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93016e+04   -5.69165e+06    1.12675e+06   -4.56490e+06    5.75969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08866e+02   -2.13408e+02    5.56432e+00    5.21213e-06


DD  step 40699999  vol min/aver 0.650  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       40700000    81400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17990e+04    6.06795e+04    4.00570e+04    3.76348e+03   -9.48992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94287e+04    3.38837e+05    9.15233e+05   -5.65228e+04   -7.05859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90845e+04   -5.68572e+06    1.12768e+06   -4.55804e+06    5.76097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.13386e+02   -1.41287e+01    5.09098e-06


DD  step 40704999  vol min/aver 0.628  load imb.: force  4.4%  pme mesh/force 0.598
           Step           Time
       40705000    81410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22304e+04    6.04264e+04    4.02879e+04    3.57351e+03   -9.64226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92845e+04    3.39296e+05    9.17085e+05   -5.64446e+04   -7.05848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93865e+04   -5.68300e+06    1.13039e+06   -4.55261e+06    5.76219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.12797e+02   -3.48741e+01    5.10495e-06


DD  step 40709999  vol min/aver 0.652  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       40710000    81420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23456e+04    6.08838e+04    4.02465e+04    3.66238e+03   -9.42203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91883e+04    3.38242e+05    9.16695e+05   -5.64631e+04   -7.05712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92395e+04   -5.68250e+06    1.13041e+06   -4.55209e+06    5.76348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.12936e+02   -5.49162e+00    5.15889e-06


DD  step 40714999  vol min/aver 0.666  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       40715000    81430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24498e+04    6.07334e+04    4.02299e+04    3.62607e+03   -9.28497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92179e+04    3.38894e+05    9.14825e+05   -5.63846e+04   -7.05601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91226e+04   -5.68258e+06    1.13057e+06   -4.55201e+06    5.76477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.12344e+02   -5.86196e+01    5.07223e-06


DD  step 40719999  vol min/aver 0.648  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       40720000    81440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15020e+04    5.98267e+04    4.01635e+04    3.62737e+03   -9.36665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93957e+04    3.39839e+05    9.20783e+05   -5.64839e+04   -7.06858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91034e+04   -5.69019e+06    1.13059e+06   -4.55960e+06    5.76595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.13092e+02    4.54949e+01    5.08762e-06


DD  step 40724999  vol min/aver 0.689  load imb.: force  3.8%  pme mesh/force 0.587
           Step           Time
       40725000    81450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19441e+04    6.08644e+04    4.04622e+04    3.86620e+03   -9.46486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94418e+04    3.39934e+05    9.14148e+05   -5.64650e+04   -7.05602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91136e+04   -5.68217e+06    1.13257e+06   -4.54960e+06    5.76731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.12950e+02   -1.25585e+01    5.14826e-06


DD  step 40729999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
       40730000    81460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17108e+04    6.14323e+04    4.03561e+04    3.66396e+03   -9.56715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93053e+04    3.38763e+05    9.16163e+05   -5.64538e+04   -7.05274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92889e+04   -5.67808e+06    1.13062e+06   -4.54746e+06    5.76853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.12865e+02    5.24091e+01    5.02142e-06


DD  step 40734999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       40735000    81470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17269e+04    6.04963e+04    4.01053e+04    3.62649e+03   -9.50866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94195e+04    3.39149e+05    9.20042e+05   -5.64520e+04   -7.06380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90406e+04   -5.68616e+06    1.12922e+06   -4.55694e+06    5.76975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.12852e+02    3.94614e+01    5.15129e-06


DD  step 40739999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.562
           Step           Time
       40740000    81480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22625e+04    6.08542e+04    4.00888e+04    3.59244e+03   -9.42505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93675e+04    3.38843e+05    9.17376e+05   -5.64360e+04   -7.05865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93219e+04   -5.68280e+06    1.13069e+06   -4.55211e+06    5.77116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.12732e+02    1.72441e+01    5.10496e-06

Writing checkpoint, step 40740250 at Mon Jan 16 11:04:29 2023



DD  step 40744999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       40745000    81490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14875e+04    6.07483e+04    4.04880e+04    3.63669e+03   -9.45442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93841e+04    3.39370e+05    9.14933e+05   -5.65092e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90942e+04   -5.68319e+06    1.13136e+06   -4.55182e+06    5.77235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.13283e+02    8.60104e+00    5.09433e-06


DD  step 40749999  vol min/aver 0.642  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       40750000    81500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22720e+04    6.01868e+04    4.07283e+04    3.66840e+03   -9.46737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92626e+04    3.39289e+05    9.17921e+05   -5.64743e+04   -7.05738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93941e+04   -5.68060e+06    1.13242e+06   -4.54819e+06    5.77359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.13020e+02    2.59052e+01    5.17609e-06


DD  step 40754999  vol min/aver 0.623  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       40755000    81510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18501e+04    6.09103e+04    4.05632e+04    3.70525e+03   -9.73744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93143e+04    3.39406e+05    9.16859e+05   -5.64524e+04   -7.06044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90952e+04   -5.68493e+06    1.13281e+06   -4.55213e+06    5.77489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.12855e+02    1.15142e+01    5.06024e-06


DD  step 40759999  vol min/aver 0.623  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       40760000    81520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16468e+04    6.07342e+04    4.05422e+04    3.69508e+03   -9.60089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93313e+04    3.39333e+05    9.17082e+05   -5.64190e+04   -7.05649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92254e+04   -5.68092e+06    1.12748e+06   -4.55344e+06    5.77616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09066e+02   -2.12604e+02    2.45210e+01    5.11532e-06


DD  step 40764999  vol min/aver 0.635  load imb.: force  3.6%  pme mesh/force 0.570
           Step           Time
       40765000    81530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20860e+04    6.11102e+04    4.04002e+04    3.67037e+03   -9.48346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92522e+04    3.39335e+05    9.17637e+05   -5.64646e+04   -7.05886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94219e+04   -5.68190e+06    1.13091e+06   -4.55099e+06    5.77739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.12947e+02   -6.99860e-01    5.19387e-06


DD  step 40769999  vol min/aver 0.629  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       40770000    81540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20772e+04    6.09757e+04    4.00158e+04    3.62086e+03   -9.39030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92009e+04    3.39121e+05    9.16681e+05   -5.64469e+04   -7.06012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90927e+04   -5.68518e+06    1.13268e+06   -4.55249e+06    5.77864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.12813e+02   -3.91970e+01    5.10246e-06


DD  step 40774999  vol min/aver 0.633  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       40775000    81550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20291e+04    6.05133e+04    4.01343e+04    3.58534e+03   -9.31559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92529e+04    3.39068e+05    9.16178e+05   -5.64370e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92672e+04   -5.68665e+06    1.13020e+06   -4.55646e+06    5.77988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.12739e+02   -6.41623e+01    5.07805e-06


DD  step 40779999  vol min/aver 0.647  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       40780000    81560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19991e+04    6.09008e+04    4.03839e+04    3.54146e+03   -9.48149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93572e+04    3.38790e+05    9.07448e+05   -5.64140e+04   -7.04595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92212e+04   -5.68020e+06    1.13012e+06   -4.55008e+06    5.78106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.12566e+02   -1.13738e+02    5.12524e-06


DD  step 40784999  vol min/aver 0.624  load imb.: force  4.4%  pme mesh/force 0.601
           Step           Time
       40785000    81570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21260e+04    6.07097e+04    4.03734e+04    3.72893e+03   -9.31382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93687e+04    3.38295e+05    9.20414e+05   -5.65025e+04   -7.06273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95422e+04   -5.68399e+06    1.13009e+06   -4.55389e+06    5.78241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.13232e+02    6.02505e+01    5.06318e-06


DD  step 40789999  vol min/aver 0.662  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       40790000    81580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20975e+04    6.03244e+04    4.02369e+04    3.52487e+03   -9.44824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91435e+04    3.39199e+05    9.17250e+05   -5.64876e+04   -7.06003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94099e+04   -5.68478e+06    1.13240e+06   -4.55238e+06    5.78363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.13120e+02    1.27809e+01    5.11635e-06


DD  step 40794999  vol min/aver 0.621  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       40795000    81590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21382e+04    6.08341e+04    4.03700e+04    3.54281e+03   -9.30387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92376e+04    3.39559e+05    9.20344e+05   -5.65471e+04   -7.06378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91141e+04   -5.68449e+06    1.13013e+06   -4.55436e+06    5.78495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.13569e+02    5.78113e+01    5.14042e-06


DD  step 40799999  vol min/aver 0.600  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       40800000    81600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18627e+04    6.05557e+04    4.06649e+04    3.70735e+03   -9.58113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93640e+04    3.39929e+05    9.16336e+05   -5.65106e+04   -7.05960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94091e+04   -5.68387e+06    1.13032e+06   -4.55355e+06    5.78618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09843e+02   -2.13294e+02    4.74382e+01    5.08136e-06


DD  step 40804999  vol min/aver 0.607  load imb.: force  3.4%  pme mesh/force 0.566
           Step           Time
       40805000    81610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20588e+04    6.07483e+04    4.04773e+04    3.51839e+03   -9.48255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93002e+04    3.38732e+05    9.12977e+05   -5.64942e+04   -7.05616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92496e+04   -5.68508e+06    1.12840e+06   -4.55668e+06    5.78745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09318e+02   -2.13170e+02   -3.18419e+01    5.18506e-06


DD  step 40809999  vol min/aver 0.624  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       40810000    81620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19370e+04    6.07361e+04    4.01064e+04    3.60831e+03   -9.45910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91767e+04    3.39522e+05    9.13901e+05   -5.64753e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92523e+04   -5.68553e+06    1.13005e+06   -4.55548e+06    5.78864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.13027e+02   -4.66740e+01    5.12320e-06


DD  step 40814999  vol min/aver 0.622  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       40815000    81630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20167e+04    6.07283e+04    4.01678e+04    3.76845e+03   -9.57883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91831e+04    3.39057e+05    9.22679e+05   -5.64725e+04   -7.06582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93090e+04   -5.68497e+06    1.13267e+06   -4.55230e+06    5.78995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.13006e+02    7.51535e+01    5.20887e-06


DD  step 40819999  vol min/aver 0.667  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       40820000    81640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25985e+04    6.06622e+04    4.01528e+04    3.51674e+03   -9.41267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91910e+04    3.39526e+05    9.14358e+05   -5.64382e+04   -7.05535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92329e+04   -5.68197e+06    1.13302e+06   -4.54894e+06    5.79115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.12748e+02   -3.88583e+01    5.08760e-06


DD  step 40824999  vol min/aver 0.642  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       40825000    81650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23134e+04    6.10364e+04    4.02815e+04    3.69410e+03   -9.48638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91951e+04    3.38987e+05    9.16561e+05   -5.65187e+04   -7.05972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90939e+04   -5.68456e+06    1.13331e+06   -4.55125e+06    5.79243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.13355e+02   -1.02431e+01    5.14543e-06


DD  step 40829999  vol min/aver 0.659  load imb.: force  3.6%  pme mesh/force 0.595
           Step           Time
       40830000    81660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22711e+04    6.09686e+04    4.02460e+04    3.63104e+03   -9.53359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94704e+04    3.39735e+05    9.13647e+05   -5.64613e+04   -7.05355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93548e+04   -5.68022e+06    1.13261e+06   -4.54762e+06    5.79369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.12923e+02   -6.30743e+00    5.04162e-06


DD  step 40834999  vol min/aver 0.653  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       40835000    81670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16500e+04    6.06066e+04    4.00709e+04    3.62164e+03   -9.34991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93071e+04    3.39978e+05    9.13520e+05   -5.64319e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89936e+04   -5.68607e+06    1.12885e+06   -4.55722e+06    5.79498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.12701e+02   -4.86863e+01    5.01360e-06


DD  step 40839999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       40840000    81680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22549e+04    6.07488e+04    4.01896e+04    3.69922e+03   -9.50371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95960e+04    3.39149e+05    9.14074e+05   -5.64279e+04   -7.05773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91672e+04   -5.68478e+06    1.12901e+06   -4.55577e+06    5.79630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.12670e+02    4.72519e+00    5.06337e-06


DD  step 40844999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       40845000    81690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14785e+04    6.06905e+04    4.01769e+04    3.51587e+03   -9.41062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96560e+04    3.39292e+05    9.20350e+05   -5.65460e+04   -7.06496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91314e+04   -5.68663e+06    1.13004e+06   -4.55659e+06    5.79752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.13561e+02    7.99216e+01    5.11783e-06


DD  step 40849999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       40850000    81700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15831e+04    6.02587e+04    4.01505e+04    3.62655e+03   -9.40684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92552e+04    3.40595e+05    9.11441e+05   -5.65332e+04   -7.05554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90937e+04   -5.68548e+06    1.13126e+06   -4.55422e+06    5.79874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.13464e+02   -3.72988e+01    5.13989e-06


DD  step 40854999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       40855000    81710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13690e+04    6.11199e+04    4.01248e+04    3.48874e+03   -9.34171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95738e+04    3.39999e+05    9.17138e+05   -5.65034e+04   -7.05970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92559e+04   -5.68348e+06    1.13144e+06   -4.55203e+06    5.80002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.13239e+02    3.56330e+01    5.23385e-06


DD  step 40859999  vol min/aver 0.631  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       40860000    81720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15408e+04    6.03862e+04    4.02975e+04    3.65731e+03   -9.34504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94531e+04    3.40183e+05    9.18478e+05   -5.64577e+04   -7.06144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91352e+04   -5.68411e+06    1.12843e+06   -4.55569e+06    5.80130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.12895e+02    2.00022e+01    5.11463e-06


DD  step 40864999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.588
           Step           Time
       40865000    81730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19578e+04    6.06025e+04    4.02711e+04    3.48633e+03   -9.40458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93829e+04    3.39439e+05    9.14647e+05   -5.64186e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91196e+04   -5.68328e+06    1.12749e+06   -4.55579e+06    5.80260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09067e+02   -2.12600e+02   -2.50888e+01    5.07670e-06


DD  step 40869999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.593
           Step           Time
       40870000    81740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17112e+04    6.07769e+04    3.99848e+04    3.65540e+03   -9.46616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92840e+04    3.39871e+05    9.15269e+05   -5.64860e+04   -7.05669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91486e+04   -5.68294e+06    1.13032e+06   -4.55262e+06    5.80384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.13108e+02   -3.14417e+01    5.07827e-06


DD  step 40874999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       40875000    81750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    5.99725e+04    4.01638e+04    3.69612e+03   -9.41754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93176e+04    3.39910e+05    9.18948e+05   -5.65516e+04   -7.06562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89918e+04   -5.68885e+06    1.12987e+06   -4.55898e+06    5.80502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.13603e+02    2.49103e+01    5.15956e-06


DD  step 40879999  vol min/aver 0.605  load imb.: force  2.8%  pme mesh/force 0.591
           Step           Time
       40880000    81760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19131e+04    6.07078e+04    4.01737e+04    3.70416e+03   -9.36313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92928e+04    3.39563e+05    9.12801e+05   -5.63295e+04   -7.05104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92920e+04   -5.67929e+06    1.13517e+06   -4.54412e+06    5.80628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11174e+02   -2.11931e+02   -7.37784e+01    5.10695e-06


DD  step 40884999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       40885000    81770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14958e+04    6.08240e+04    3.95890e+04    3.56864e+03   -9.26014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96006e+04    3.39813e+05    9.19065e+05   -5.65267e+04   -7.06275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89346e+04   -5.68564e+06    1.13103e+06   -4.55461e+06    5.80757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.13415e+02    6.50691e+01    5.05660e-06


DD  step 40889999  vol min/aver 0.626  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       40890000    81780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23041e+04    6.07727e+04    4.04637e+04    3.78846e+03   -9.44864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92963e+04    3.39704e+05    9.20470e+05   -5.65255e+04   -7.06393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91507e+04   -5.68395e+06    1.13057e+06   -4.55338e+06    5.80893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.13406e+02    4.05623e+01    5.13209e-06


DD  step 40894999  vol min/aver 0.648  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       40895000    81790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17785e+04    6.12301e+04    4.00684e+04    3.49077e+03   -9.44177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95333e+04    3.39893e+05    9.15697e+05   -5.64634e+04   -7.05778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92206e+04   -5.68277e+06    1.13263e+06   -4.55015e+06    5.81023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.12938e+02    2.91355e+01    5.13667e-06


DD  step 40899999  vol min/aver 0.618  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       40900000    81800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22502e+04    6.02189e+04    4.00626e+04    3.64047e+03   -9.42832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92198e+04    3.39290e+05    9.16169e+05   -5.64552e+04   -7.05405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92572e+04   -5.67983e+06    1.13189e+06   -4.54794e+06    5.81143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.12876e+02   -4.05312e+01    5.11044e-06


DD  step 40904999  vol min/aver 0.638  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
       40905000    81810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18153e+04    5.99422e+04    4.01758e+04    3.65942e+03   -9.41025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93012e+04    3.40134e+05    9.17504e+05   -5.65643e+04   -7.06556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88617e+04   -5.69014e+06    1.13124e+06   -4.55890e+06    5.81266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.13699e+02   -4.93123e+00    5.07804e-06


DD  step 40909999  vol min/aver 0.642  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       40910000    81820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17348e+04    6.03472e+04    4.02127e+04    3.55585e+03   -9.47404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94307e+04    3.39681e+05    9.10939e+05   -5.64924e+04   -7.05278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90243e+04   -5.68382e+06    1.12985e+06   -4.55397e+06    5.81392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.13156e+02   -1.75347e+01    5.18448e-06


DD  step 40914999  vol min/aver 0.650  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       40915000    81830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22347e+04    6.01499e+04    4.03141e+04    3.67336e+03   -9.44201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93339e+04    3.39571e+05    9.22650e+05   -5.65084e+04   -7.06221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92170e+04   -5.68102e+06    1.13205e+06   -4.54898e+06    5.81528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.13277e+02    9.92383e+01    5.08278e-06

Writing checkpoint, step 40917500 at Mon Jan 16 11:19:29 2023



DD  step 40919999  vol min/aver 0.660  load imb.: force  5.6%  pme mesh/force 0.609
           Step           Time
       40920000    81840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    6.10936e+04    4.02114e+04    3.59580e+03   -9.26722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92665e+04    3.39406e+05    9.15424e+05   -5.64387e+04   -7.06000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91791e+04   -5.68567e+06    1.13003e+06   -4.55563e+06    5.81654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.12752e+02   -2.17280e+01    4.98895e-06


DD  step 40924999  vol min/aver 0.639  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       40925000    81850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15948e+04    6.09260e+04    4.04036e+04    3.63600e+03   -9.54725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92548e+04    3.38823e+05    9.22042e+05   -5.64833e+04   -7.06669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92324e+04   -5.68680e+06    1.13390e+06   -4.55291e+06    5.81778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.13088e+02    8.49217e+01    5.13905e-06


DD  step 40929999  vol min/aver 0.625  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       40930000    81860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20031e+04    6.05378e+04    4.00999e+04    3.49536e+03   -9.53929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92596e+04    3.39160e+05    9.11126e+05   -5.63897e+04   -7.05180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91927e+04   -5.68286e+06    1.13168e+06   -4.55118e+06    5.81911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.12383e+02   -9.57053e+01    5.12356e-06


DD  step 40934999  vol min/aver 0.613  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       40935000    81870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18252e+04    6.10084e+04    4.03537e+04    3.67880e+03   -9.62283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93884e+04    3.39574e+05    9.20175e+05   -5.63817e+04   -7.05873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94575e+04   -5.67928e+06    1.13130e+06   -4.54798e+06    5.82044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.12323e+02    5.27921e+01    5.20657e-06


DD  step 40939999  vol min/aver 0.629  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       40940000    81880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18756e+04    6.07465e+04    4.02311e+04    3.60128e+03   -9.38533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92641e+04    3.39826e+05    9.19747e+05   -5.64316e+04   -7.06408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91203e+04   -5.68548e+06    1.13207e+06   -4.55342e+06    5.82167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.12698e+02    2.03972e+01    5.09300e-06


DD  step 40944999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.588
           Step           Time
       40945000    81890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18579e+04    6.10766e+04    4.01330e+04    3.66542e+03   -9.39608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91796e+04    3.38586e+05    9.16761e+05   -5.64872e+04   -7.06028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94016e+04   -5.68550e+06    1.13182e+06   -4.55369e+06    5.82295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.13117e+02    1.24886e+01    5.09281e-06


DD  step 40949999  vol min/aver 0.659  load imb.: force  4.4%  pme mesh/force 0.598
           Step           Time
       40950000    81900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20923e+04    6.09942e+04    4.00733e+04    3.59567e+03   -9.44387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95455e+04    3.39374e+05    9.19881e+05   -5.64335e+04   -7.06154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91604e+04   -5.68271e+06    1.13320e+06   -4.54950e+06    5.82423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10634e+02   -2.12713e+02    5.01078e+01    5.14355e-06


DD  step 40954999  vol min/aver 0.646  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       40955000    81910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15496e+04    6.09536e+04    4.04380e+04    3.77559e+03   -9.54456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94679e+04    3.39842e+05    9.18022e+05   -5.64503e+04   -7.05922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91413e+04   -5.68203e+06    1.13540e+06   -4.54662e+06    5.82542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.12839e+02    2.75551e+01    5.09836e-06


DD  step 40959999  vol min/aver 0.632  load imb.: force  3.5%  pme mesh/force 0.591
           Step           Time
       40960000    81920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21599e+04    6.09816e+04    4.00373e+04    3.77132e+03   -9.32719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92525e+04    3.38587e+05    9.18178e+05   -5.65055e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91673e+04   -5.68521e+06    1.13085e+06   -4.55435e+06    5.82668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.13255e+02    4.07555e+01    5.16326e-06


DD  step 40964999  vol min/aver 0.619  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       40965000    81930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20563e+04    6.04125e+04    4.03824e+04    3.80273e+03   -9.47695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92805e+04    3.38691e+05    9.13589e+05   -5.65314e+04   -7.05658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88561e+04   -5.68551e+06    1.12986e+06   -4.55565e+06    5.82795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.13451e+02   -3.92206e+01    5.22912e-06


DD  step 40969999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       40970000    81940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20609e+04    6.10822e+04    4.01104e+04    3.72164e+03   -9.34742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91617e+04    3.38582e+05    9.17600e+05   -5.64345e+04   -7.06007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92558e+04   -5.68427e+06    1.13228e+06   -4.55199e+06    5.82929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.12720e+02    2.01423e+01    5.12876e-06


DD  step 40974999  vol min/aver 0.617  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       40975000    81950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18936e+04    6.04432e+04    4.02280e+04    3.73573e+03   -9.46720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91802e+04    3.39389e+05    9.14768e+05   -5.64835e+04   -7.05716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91125e+04   -5.68436e+06    1.12933e+06   -4.55503e+06    5.83051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.13090e+02   -8.25388e+00    5.20554e-06


DD  step 40979999  vol min/aver 0.630  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       40980000    81960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19428e+04    6.08322e+04    4.01009e+04    3.67526e+03   -9.32791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90878e+04    3.39178e+05    9.15651e+05   -5.64357e+04   -7.05753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90559e+04   -5.68377e+06    1.12862e+06   -4.55515e+06    5.83178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.12730e+02   -3.79702e+01    5.16667e-06


DD  step 40984999  vol min/aver 0.627  load imb.: force  3.6%  pme mesh/force 0.596
           Step           Time
       40985000    81970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20978e+04    6.04383e+04    4.04182e+04    3.72243e+03   -9.31601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93468e+04    3.39487e+05    9.14620e+05   -5.65045e+04   -7.05572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89684e+04   -5.68244e+06    1.12898e+06   -4.55346e+06    5.83302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.13248e+02   -1.72421e+01    5.08139e-06


DD  step 40989999  vol min/aver 0.627  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       40990000    81980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21223e+04    6.12231e+04    4.05223e+04    3.71735e+03   -9.66220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94099e+04    3.39039e+05    9.17588e+05   -5.64833e+04   -7.05975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91011e+04   -5.68317e+06    1.13219e+06   -4.55098e+06    5.83429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.13088e+02    3.05984e+01    5.09852e-06


DD  step 40994999  vol min/aver 0.609  load imb.: force  3.7%  pme mesh/force 0.587
           Step           Time
       40995000    81990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21910e+04    6.00425e+04    4.00993e+04    3.59573e+03   -9.54778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91567e+04    3.38514e+05    9.18560e+05   -5.65240e+04   -7.06296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90760e+04   -5.68780e+06    1.12698e+06   -4.56082e+06    5.83555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08928e+02   -2.13395e+02   -2.22569e+01    5.18773e-06


DD  step 40999999  vol min/aver 0.637  load imb.: force  3.4%  pme mesh/force 0.569
           Step           Time
       41000000    82000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18111e+04    6.08436e+04    3.98037e+04    3.55685e+03   -9.40475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91225e+04    3.38929e+05    9.14980e+05   -5.64714e+04   -7.05799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91047e+04   -5.68572e+06    1.12755e+06   -4.55816e+06    5.83681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09086e+02   -2.12998e+02   -2.03873e+01    5.29506e-06


DD  step 41004999  vol min/aver 0.641  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       41005000    82010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21581e+04    5.99141e+04    4.01257e+04    3.74509e+03   -9.38016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94448e+04    3.39085e+05    9.18020e+05   -5.64544e+04   -7.06075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91144e+04   -5.68498e+06    1.13365e+06   -4.55133e+06    5.83800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.12870e+02    3.27128e+01    5.22267e-06


DD  step 41009999  vol min/aver 0.602  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       41010000    82020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16176e+04    6.12163e+04    4.00356e+04    3.76471e+03   -9.35803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92181e+04    3.39640e+05    9.16407e+05   -5.64777e+04   -7.05986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93066e+04   -5.68449e+06    1.13117e+06   -4.55333e+06    5.83939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.13046e+02   -3.68736e+00    5.25380e-06


DD  step 41014999  vol min/aver 0.605  load imb.: force  4.0%  pme mesh/force 0.585
           Step           Time
       41015000    82030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20563e+04    6.14504e+04    4.01983e+04    3.53797e+03   -9.52786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92585e+04    3.38950e+05    9.15144e+05   -5.64623e+04   -7.05410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93219e+04   -5.68017e+06    1.13123e+06   -4.54894e+06    5.84059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.12930e+02   -4.09906e+01    5.15057e-06


DD  step 41019999  vol min/aver 0.640  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       41020000    82040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16202e+04    6.11239e+04    3.98980e+04    3.75237e+03   -9.37483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95443e+04    3.39138e+05    9.11716e+05   -5.64639e+04   -7.05256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90504e+04   -5.68256e+06    1.13071e+06   -4.55185e+06    5.84177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.12941e+02   -4.69755e+01    5.22111e-06


DD  step 41024999  vol min/aver 0.608  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       41025000    82050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18545e+04    6.14495e+04    4.00654e+04    3.74538e+03   -9.39131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91517e+04    3.39272e+05    9.15694e+05   -5.64204e+04   -7.05659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92949e+04   -5.68187e+06    1.13217e+06   -4.54971e+06    5.84318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.12614e+02   -1.04817e+01    5.16500e-06


DD  step 41029999  vol min/aver 0.660  load imb.: force  3.4%  pme mesh/force 0.606
           Step           Time
       41030000    82060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18132e+04    6.05414e+04    4.06922e+04    3.66320e+03   -9.24629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92746e+04    3.39478e+05    9.13458e+05   -5.64551e+04   -7.05537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93447e+04   -5.68280e+06    1.13102e+06   -4.55178e+06    5.84440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.12876e+02   -1.65770e+01    5.23094e-06


DD  step 41034999  vol min/aver 0.649  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       41035000    82070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20635e+04    6.07780e+04    3.98581e+04    3.63052e+03   -9.22797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91250e+04    3.39770e+05    9.16819e+05   -5.64864e+04   -7.05863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93360e+04   -5.68297e+06    1.13167e+06   -4.55129e+06    5.84570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.13112e+02    2.46378e+00    5.09768e-06


DD  step 41039999  vol min/aver 0.613  load imb.: force  5.6%  pme mesh/force 0.603
           Step           Time
       41040000    82080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13884e+04    6.00069e+04    4.00182e+04    3.61096e+03   -9.26183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95484e+04    3.39631e+05    9.15987e+05   -5.64658e+04   -7.05955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95286e+04   -5.68556e+06    1.12896e+06   -4.55659e+06    5.84694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.12956e+02    1.02559e+01    5.15721e-06


DD  step 41044999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       41045000    82090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15324e+04    6.09143e+04    4.04723e+04    3.82454e+03   -9.62741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94195e+04    3.38966e+05    9.16086e+05   -5.64567e+04   -7.06009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89670e+04   -5.68599e+06    1.13208e+06   -4.55392e+06    5.84820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.12887e+02    1.11582e+01    5.15363e-06


DD  step 41049999  vol min/aver 0.616  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       41050000    82100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23935e+04    6.06778e+04    4.05877e+04    3.48291e+03   -9.47563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90550e+04    3.38907e+05    9.18620e+05   -5.64997e+04   -7.06356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88659e+04   -5.68695e+06    1.13009e+06   -4.55686e+06    5.84950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.13211e+02   -1.02294e+01    5.13856e-06


DD  step 41054999  vol min/aver 0.635  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       41055000    82110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16312e+04    6.11973e+04    4.02501e+04    3.69236e+03   -9.24624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94676e+04    3.38812e+05    9.13334e+05   -5.65264e+04   -7.05369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89056e+04   -5.68218e+06    1.13127e+06   -4.55091e+06    5.85077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.13413e+02    3.53625e+01    5.19733e-06


DD  step 41059999  vol min/aver 0.623  load imb.: force  4.0%  pme mesh/force 0.586
           Step           Time
       41060000    82120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18427e+04    6.10948e+04    4.01674e+04    3.70105e+03   -9.18271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92352e+04    3.38983e+05    9.12719e+05   -5.63932e+04   -7.05204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97231e+04   -5.68014e+06    1.12866e+06   -4.55148e+06    5.85202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.12410e+02   -6.66764e+01    5.15675e-06


DD  step 41064999  vol min/aver 0.611  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       41065000    82130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19644e+04    5.99007e+04    4.02419e+04    3.68049e+03   -9.30945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91778e+04    3.39549e+05    9.16677e+05   -5.65141e+04   -7.06288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89364e+04   -5.68857e+06    1.12954e+06   -4.55903e+06    5.85322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.13320e+02   -2.58419e+01    5.16726e-06


DD  step 41069999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       41070000    82140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20677e+04    5.98803e+04    4.04420e+04    3.59202e+03   -9.48412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95081e+04    3.40665e+05    9.19420e+05   -5.65821e+04   -7.06517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93140e+04   -5.68635e+06    1.13055e+06   -4.55580e+06    5.85455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.13833e+02    5.08212e+01    5.12862e-06


DD  step 41074999  vol min/aver 0.619  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       41075000    82150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18323e+04    6.07865e+04    4.05826e+04    3.69775e+03   -9.64704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93977e+04    3.40044e+05    9.16002e+05   -5.65086e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88796e+04   -5.68546e+06    1.13143e+06   -4.55403e+06    5.85586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.13279e+02    1.06116e+01    5.12999e-06


DD  step 41079999  vol min/aver 0.615  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       41080000    82160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19699e+04    6.07168e+04    4.03382e+04    3.63987e+03   -9.45170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92564e+04    3.39939e+05    9.16588e+05   -5.64106e+04   -7.06016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89745e+04   -5.68460e+06    1.12855e+06   -4.55605e+06    5.85714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.12541e+02   -7.63870e+00    5.11753e-06


DD  step 41084999  vol min/aver 0.607  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       41085000    82170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18905e+04    6.11751e+04    4.03454e+04    3.65624e+03   -9.49139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93308e+04    3.39683e+05    9.19569e+05   -5.65484e+04   -7.05878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97306e+04   -5.67944e+06    1.13313e+06   -4.54631e+06    5.85839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.13579e+02    9.09589e+01    5.22564e-06


DD  step 41089999  vol min/aver 0.641  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       41090000    82180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16184e+04    6.14145e+04    4.00640e+04    3.75854e+03   -9.55411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92609e+04    3.39944e+05    9.13235e+05   -5.64108e+04   -7.05369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92750e+04   -5.68109e+06    1.13218e+06   -4.54891e+06    5.85969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.12542e+02   -2.49025e+01    5.20656e-06

Writing checkpoint, step 41094500 at Mon Jan 16 11:34:29 2023



DD  step 41094999  vol min/aver 0.583  load imb.: force  6.2%  pme mesh/force 0.606
           Step           Time
       41095000    82190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19145e+04    6.08192e+04    4.00541e+04    3.51173e+03   -9.46375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93858e+04    3.39276e+05    9.10820e+05   -5.64430e+04   -7.05524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89604e+04   -5.68640e+06    1.13262e+06   -4.55379e+06    5.86092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.12784e+02   -5.84686e+01    5.07729e-06


DD  step 41099999  vol min/aver 0.623  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       41100000    82200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17832e+04    6.00292e+04    4.01473e+04    3.51559e+03   -9.58139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94259e+04    3.39861e+05    9.17163e+05   -5.65360e+04   -7.06237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91773e+04   -5.68738e+06    1.12811e+06   -4.55927e+06    5.86218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.13486e+02    6.29180e+01    5.08386e-06


DD  step 41104999  vol min/aver 0.620  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       41105000    82210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18641e+04    6.07226e+04    4.01992e+04    3.64425e+03   -9.39113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94511e+04    3.39947e+05    9.17435e+05   -5.65059e+04   -7.06070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96048e+04   -5.68373e+06    1.13081e+06   -4.55292e+06    5.86350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.13258e+02    3.79578e+01    5.18388e-06


DD  step 41109999  vol min/aver 0.623  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       41110000    82220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19957e+04    6.04977e+04    4.02317e+04    3.54981e+03   -9.42063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93490e+04    3.39793e+05    9.16528e+05   -5.64790e+04   -7.06360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87763e+04   -5.68877e+06    1.13179e+06   -4.55698e+06    5.86478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.13056e+02   -3.54590e+01    5.18780e-06


DD  step 41114999  vol min/aver 0.608  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       41115000    82230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16439e+04    6.11612e+04    4.00953e+04    3.78749e+03   -9.41905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93896e+04    3.39910e+05    9.18711e+05   -5.64042e+04   -7.06354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91572e+04   -5.68550e+06    1.13199e+06   -4.55351e+06    5.86594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.12492e+02    1.10197e+01    5.08285e-06


DD  step 41119999  vol min/aver 0.615  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       41120000    82240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22829e+04    6.08804e+04    4.03575e+04    3.76912e+03   -9.48352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89918e+04    3.39562e+05    9.15930e+05   -5.64410e+04   -7.05924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93332e+04   -5.68405e+06    1.13252e+06   -4.55153e+06    5.86723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.12769e+02   -3.99104e+01    5.12686e-06


DD  step 41124999  vol min/aver 0.596  load imb.: force  4.5%  pme mesh/force 0.603
           Step           Time
       41125000    82250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16894e+04    5.97283e+04    4.05373e+04    3.57897e+03   -9.64998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93621e+04    3.40532e+05    9.22454e+05   -5.65331e+04   -7.06972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90728e+04   -5.68895e+06    1.13228e+06   -4.55666e+06    5.86845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.13463e+02    7.28940e+01    5.12760e-06


DD  step 41129999  vol min/aver 0.627  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       41130000    82260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20703e+04    6.05123e+04    4.02803e+04    3.67033e+03   -9.53693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92084e+04    3.40293e+05    9.12572e+05   -5.63930e+04   -7.05561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92458e+04   -5.68368e+06    1.13190e+06   -4.55178e+06    5.86969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.12408e+02   -9.46643e+01    5.20727e-06


DD  step 41134999  vol min/aver 0.640  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       41135000    82270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17250e+04    6.09099e+04    4.02580e+04    3.57214e+03   -9.27573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94333e+04    3.40865e+05    9.17377e+05   -5.64358e+04   -7.06010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92519e+04   -5.68242e+06    1.12963e+06   -4.55279e+06    5.87105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.12730e+02    1.58327e+01    5.25329e-06


DD  step 41139999  vol min/aver 0.652  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       41140000    82280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    6.07818e+04    3.99942e+04    3.56492e+03   -9.40985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92982e+04    3.40215e+05    9.13895e+05   -5.64345e+04   -7.05965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91784e+04   -5.68678e+06    1.13471e+06   -4.55206e+06    5.87227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11048e+02   -2.12720e+02   -1.95044e+01    5.13036e-06


DD  step 41144999  vol min/aver 0.620  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       41145000    82290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18033e+04    6.10939e+04    4.03824e+04    3.58002e+03   -9.55349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93212e+04    3.39886e+05    9.16675e+05   -5.65146e+04   -7.06229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92030e+04   -5.68642e+06    1.12912e+06   -4.55730e+06    5.87359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.13324e+02    3.39012e+00    5.06644e-06


DD  step 41149999  vol min/aver 0.610  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       41150000    82300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23106e+04    6.10081e+04    4.02295e+04    3.47529e+03   -9.75971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93865e+04    3.40028e+05    9.18841e+05   -5.64738e+04   -7.05913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91650e+04   -5.68092e+06    1.12997e+06   -4.55095e+06    5.87495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.13016e+02    3.31813e+01    5.10438e-06


DD  step 41154999  vol min/aver 0.671  load imb.: force  2.5%  pme mesh/force 0.586
           Step           Time
       41155000    82310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16546e+04    6.06821e+04    4.01339e+04    3.51644e+03   -9.39596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94105e+04    3.40366e+05    9.12449e+05   -5.65053e+04   -7.05078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89544e+04   -5.67951e+06    1.13196e+06   -4.54756e+06    5.87605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.13254e+02    3.52968e+01    5.17972e-06


DD  step 41159999  vol min/aver 0.616  load imb.: force  4.0%  pme mesh/force 0.600
           Step           Time
       41160000    82320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19014e+04    6.11889e+04    4.02505e+04    3.72019e+03   -9.38542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93654e+04    3.40604e+05    9.18120e+05   -5.64362e+04   -7.05891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93051e+04   -5.68028e+06    1.13191e+06   -4.54837e+06    5.87740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.12733e+02    3.23190e+00    5.17538e-06


DD  step 41164999  vol min/aver 0.686  load imb.: force  4.3%  pme mesh/force 0.598
           Step           Time
       41165000    82330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18430e+04    6.11806e+04    4.02374e+04    3.67998e+03   -9.65176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92132e+04    3.40537e+05    9.17822e+05   -5.64936e+04   -7.06094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93856e+04   -5.68319e+06    1.13193e+06   -4.55126e+06    5.87864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.13165e+02    5.20471e+00    5.05973e-06


DD  step 41169999  vol min/aver 0.657  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       41170000    82340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18215e+04    6.04965e+04    4.02840e+04    3.54752e+03   -9.52579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91949e+04    3.40055e+05    9.14082e+05   -5.64652e+04   -7.06011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89686e+04   -5.68765e+06    1.12951e+06   -4.55814e+06    5.87984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.12952e+02   -5.05696e+01    5.13288e-06


DD  step 41174999  vol min/aver 0.631  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       41175000    82350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17759e+04    6.08676e+04    4.00060e+04    3.53588e+03   -9.26112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93747e+04    3.40548e+05    9.16661e+05   -5.65084e+04   -7.06058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91851e+04   -5.68440e+06    1.13044e+06   -4.55396e+06    5.88120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.13277e+02    2.74615e+00    5.08783e-06


DD  step 41179999  vol min/aver 0.647  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       41180000    82360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20220e+04    6.08951e+04    4.03794e+04    3.53739e+03   -9.41357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93311e+04    3.40603e+05    9.17778e+05   -5.64483e+04   -7.06249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90442e+04   -5.68476e+06    1.13059e+06   -4.55417e+06    5.88241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.12824e+02    7.80124e+00    5.09096e-06


DD  step 41184999  vol min/aver 0.633  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       41185000    82370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21539e+04    6.00748e+04    4.03429e+04    3.71028e+03   -9.44675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94328e+04    3.40170e+05    9.18582e+05   -5.64624e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93931e+04   -5.68356e+06    1.12941e+06   -4.55415e+06    5.88370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.12930e+02    4.96417e+01    5.16297e-06


DD  step 41189999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       41190000    82380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19994e+04    6.11137e+04    4.06766e+04    3.59843e+03   -9.54563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90665e+04    3.39642e+05    9.17411e+05   -5.64785e+04   -7.05947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94251e+04   -5.68256e+06    1.12793e+06   -4.55463e+06    5.88501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09190e+02   -2.13052e+02   -2.96622e+01    5.13647e-06


DD  step 41194999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       41195000    82390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20759e+04    6.08954e+04    4.06888e+04    3.71357e+03   -9.70101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90973e+04    3.39659e+05    9.16753e+05   -5.65030e+04   -7.05983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90555e+04   -5.68410e+06    1.13059e+06   -4.55350e+06    5.88621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.13237e+02    3.55924e+01    5.11783e-06


DD  step 41199999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.594
           Step           Time
       41200000    82400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17312e+04    6.07519e+04    4.00848e+04    3.61003e+03   -9.59460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93236e+04    3.39866e+05    9.13128e+05   -5.64365e+04   -7.05388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94784e+04   -5.68194e+06    1.13468e+06   -4.54726e+06    5.88742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11039e+02   -2.12735e+02   -2.57312e+01    5.19919e-06


DD  step 41204999  vol min/aver 0.667  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       41205000    82410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18804e+04    6.16467e+04    4.03053e+04    3.65705e+03   -9.54164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93562e+04    3.39528e+05    9.14415e+05   -5.64743e+04   -7.05318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93966e+04   -5.67902e+06    1.13393e+06   -4.54509e+06    5.88882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10834e+02   -2.13020e+02   -9.78758e+00    5.16225e-06


DD  step 41209999  vol min/aver 0.665  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       41210000    82420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13660e+04    6.08699e+04    4.01218e+04    3.69000e+03   -9.46128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92104e+04    3.39834e+05    9.22047e+05   -5.64791e+04   -7.06729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94307e+04   -5.68666e+06    1.13063e+06   -4.55603e+06    5.89008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.13056e+02    5.92700e+01    5.05945e-06


DD  step 41214999  vol min/aver 0.657  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       41215000    82430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23101e+04    6.04671e+04    4.04375e+04    3.69638e+03   -9.57872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92746e+04    3.40088e+05    9.16436e+05   -5.64498e+04   -7.06391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92508e+04   -5.68798e+06    1.12978e+06   -4.55820e+06    5.89138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.12835e+02   -3.80269e+01    5.12418e-06


DD  step 41219999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       41220000    82440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17365e+04    6.07497e+04    4.04058e+04    3.74394e+03   -9.47112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93758e+04    3.39933e+05    9.15876e+05   -5.64459e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92374e+04   -5.68270e+06    1.13079e+06   -4.55192e+06    5.89260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.12806e+02   -6.13060e+00    5.12454e-06


DD  step 41224999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       41225000    82450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17226e+04    6.04223e+04    4.02955e+04    3.69436e+03   -9.50160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93265e+04    3.39900e+05    9.15882e+05   -5.64490e+04   -7.06154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93103e+04   -5.68693e+06    1.12980e+06   -4.55714e+06    5.89388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.12830e+02    5.92998e+00    5.10904e-06


DD  step 41229999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       41230000    82460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17291e+04    6.04951e+04    4.00467e+04    3.63209e+03   -9.49313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95495e+04    3.40440e+05    9.17740e+05   -5.64026e+04   -7.06582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93916e+04   -5.68869e+06    1.13175e+06   -4.55694e+06    5.89508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.12480e+02    3.21556e+00    5.19807e-06


DD  step 41234999  vol min/aver 0.660  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       41235000    82470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18757e+04    6.01287e+04    4.04230e+04    3.55034e+03   -9.37169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93682e+04    3.40829e+05    9.16118e+05   -5.64516e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94547e+04   -5.68565e+06    1.13054e+06   -4.55511e+06    5.89636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.12849e+02   -2.88651e+00    5.17946e-06


DD  step 41239999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       41240000    82480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21443e+04    6.07558e+04    3.99626e+04    3.48793e+03   -9.45135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96341e+04    3.39587e+05    9.15897e+05   -5.64938e+04   -7.05863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89242e+04   -5.68418e+06    1.13225e+06   -4.55193e+06    5.89768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.13167e+02    2.57532e+01    5.16752e-06


DD  step 41244999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       41245000    82490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15747e+04    6.06544e+04    4.01172e+04    3.62568e+03   -9.37170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94434e+04    3.39092e+05    9.17592e+05   -5.65052e+04   -7.06083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91863e+04   -5.68542e+06    1.12797e+06   -4.55745e+06    5.89898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09201e+02   -2.13253e+02    4.97406e+01    5.08615e-06


DD  step 41249999  vol min/aver 0.696  load imb.: force  4.2%  pme mesh/force 0.592
           Step           Time
       41250000    82500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19715e+04    6.05451e+04    4.00821e+04    3.71872e+03   -9.49023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93838e+04    3.39537e+05    9.17206e+05   -5.64994e+04   -7.06125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94280e+04   -5.68537e+06    1.13206e+06   -4.55331e+06    5.90024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.13209e+02    3.10746e+01    5.02281e-06


DD  step 41254999  vol min/aver 0.690  load imb.: force  2.0%  pme mesh/force 0.576
           Step           Time
       41255000    82510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17588e+04    6.02326e+04    3.99933e+04    3.66992e+03   -9.38967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94684e+04    3.40305e+05    9.16617e+05   -5.64504e+04   -7.05941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91541e+04   -5.68406e+06    1.13288e+06   -4.55118e+06    5.90148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.12840e+02   -5.08330e+00    5.15628e-06


DD  step 41259999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       41260000    82520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19511e+04    6.04619e+04    4.03057e+04    3.63832e+03   -9.58349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91805e+04    3.39887e+05    9.15820e+05   -5.64744e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94373e+04   -5.68306e+06    1.12932e+06   -4.55374e+06    5.90277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.13021e+02    4.48389e+00    5.22795e-06


DD  step 41264999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       41265000    82530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21693e+04    6.04080e+04    4.02650e+04    3.46075e+03   -9.49374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93261e+04    3.39572e+05    9.13526e+05   -5.64398e+04   -7.05865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89441e+04   -5.68691e+06    1.13254e+06   -4.55437e+06    5.90404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.12760e+02   -7.15731e+01    5.10711e-06


DD  step 41269999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       41270000    82540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20406e+04    6.04690e+04    4.04996e+04    3.52042e+03   -9.47699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95013e+04    3.38803e+05    9.20297e+05   -5.65271e+04   -7.06566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94781e+04   -5.68705e+06    1.13026e+06   -4.55680e+06    5.90535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.13418e+02    4.31901e+01    5.12283e-06

Writing checkpoint, step 41271600 at Mon Jan 16 11:49:29 2023



DD  step 41274999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       41275000    82550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    6.12279e+04    4.03377e+04    3.57124e+03   -9.51201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93158e+04    3.39392e+05    9.13598e+05   -5.64429e+04   -7.05651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90560e+04   -5.68441e+06    1.13236e+06   -4.55205e+06    5.90660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.12783e+02   -3.08350e+01    5.19215e-06


DD  step 41279999  vol min/aver 0.701  load imb.: force  3.3%  pme mesh/force 0.557
           Step           Time
       41280000    82560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18475e+04    5.98969e+04    4.02032e+04    3.38836e+03   -9.66139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93562e+04    3.39838e+05    9.16333e+05   -5.65512e+04   -7.06404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88859e+04   -5.69050e+06    1.12662e+06   -4.56389e+06    5.90781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08829e+02   -2.13600e+02   -2.74514e+01    5.10907e-06


DD  step 41284999  vol min/aver 0.686  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       41285000    82570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19371e+04    6.07683e+04    4.00708e+04    3.60748e+03   -9.63365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92308e+04    3.39450e+05    9.16436e+05   -5.64688e+04   -7.06150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93296e+04   -5.68677e+06    1.13082e+06   -4.55595e+06    5.90912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.12979e+02   -2.97723e+00    5.15460e-06


DD  step 41289999  vol min/aver 0.664  load imb.: force  4.0%  pme mesh/force 0.584
           Step           Time
       41290000    82580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15742e+04    6.09178e+04    4.02599e+04    3.62510e+03   -9.60100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94506e+04    3.39481e+05    9.22316e+05   -5.65303e+04   -7.06442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93460e+04   -5.68358e+06    1.12920e+06   -4.55438e+06    5.91048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.13442e+02    1.26447e+02    5.08254e-06


DD  step 41294999  vol min/aver 0.642  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       41295000    82590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12748e+04    6.10916e+04    4.00997e+04    3.57665e+03   -9.55752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92133e+04    3.39240e+05    9.13262e+05   -5.64443e+04   -7.05656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90565e+04   -5.68574e+06    1.13009e+06   -4.55565e+06    5.91157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.12794e+02   -3.15827e+01    5.13548e-06


DD  step 41299999  vol min/aver 0.645  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       41300000    82600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19751e+04    6.06029e+04    4.00541e+04    3.61505e+03   -9.80957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93708e+04    3.39646e+05    9.14035e+05   -5.64294e+04   -7.05490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94047e+04   -5.68244e+06    1.12837e+06   -4.55407e+06    5.91301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09309e+02   -2.12682e+02   -2.43033e+01    5.15403e-06


DD  step 41304999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       41305000    82610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23879e+04    6.12674e+04    4.00574e+04    3.67528e+03   -9.44573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92532e+04    3.39351e+05    9.16031e+05   -5.64241e+04   -7.05547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89183e+04   -5.68040e+06    1.12922e+06   -4.55118e+06    5.91435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.12642e+02   -7.94128e+00    5.14637e-06


DD  step 41309999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.593
           Step           Time
       41310000    82620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19588e+04    6.01939e+04    3.99770e+04    3.77349e+03   -9.46108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93322e+04    3.40237e+05    9.19259e+05   -5.65086e+04   -7.06323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89366e+04   -5.68553e+06    1.13299e+06   -4.55254e+06    5.91546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.13279e+02    2.34149e+01    5.19589e-06


DD  step 41314999  vol min/aver 0.680  load imb.: force  4.7%  pme mesh/force 0.607
           Step           Time
       41315000    82630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16449e+04    6.06684e+04    4.04656e+04    3.76155e+03   -9.33138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91182e+04    3.40099e+05    9.16012e+05   -5.64458e+04   -7.05821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93157e+04   -5.68291e+06    1.13382e+06   -4.54909e+06    5.91670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.12806e+02   -2.47784e+01    5.20103e-06


DD  step 41319999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.569
           Step           Time
       41320000    82640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16547e+04    6.04953e+04    4.02104e+04    3.50752e+03   -9.60166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92887e+04    3.39925e+05    9.17348e+05   -5.65060e+04   -7.06171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88818e+04   -5.68651e+06    1.13166e+06   -4.55485e+06    5.91798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.13259e+02    2.47073e+01    5.08532e-06


DD  step 41324999  vol min/aver 0.684  load imb.: force  2.1%  pme mesh/force 0.576
           Step           Time
       41325000    82650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21117e+04    6.09734e+04    4.00554e+04    3.66620e+03   -9.58696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92411e+04    3.40646e+05    9.18104e+05   -5.64434e+04   -7.06361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93342e+04   -5.68551e+06    1.12905e+06   -4.55646e+06    5.91930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.12787e+02    1.29214e+01    5.13672e-06


DD  step 41329999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       41330000    82660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19572e+04    6.02893e+04    4.02761e+04    3.55207e+03   -9.36606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91781e+04    3.39330e+05    9.17279e+05   -5.64125e+04   -7.05840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90068e+04   -5.68331e+06    1.12650e+06   -4.55682e+06    5.92057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08796e+02   -2.12554e+02    1.85547e+01    5.11101e-06


DD  step 41334999  vol min/aver 0.672  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       41335000    82670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17143e+04    6.08915e+04    4.03546e+04    3.58264e+03   -9.45511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91300e+04    3.39002e+05    9.17774e+05   -5.64417e+04   -7.06287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88796e+04   -5.68744e+06    1.12945e+06   -4.55798e+06    5.92177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.12775e+02   -5.33299e+01    5.05902e-06


DD  step 41339999  vol min/aver 0.655  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       41340000    82680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21004e+04    6.10931e+04    4.03004e+04    3.68153e+03   -9.48693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94685e+04    3.39228e+05    9.20300e+05   -5.65272e+04   -7.06403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91209e+04   -5.68475e+06    1.13156e+06   -4.55319e+06    5.92310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.13419e+02    6.81604e+01    5.06418e-06


DD  step 41344999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       41345000    82690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17131e+04    6.07035e+04    4.00972e+04    3.90252e+03   -9.45352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92259e+04    3.40514e+05    9.14577e+05   -5.64438e+04   -7.05761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90408e+04   -5.68374e+06    1.13196e+06   -4.55177e+06    5.92433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.12790e+02   -2.21501e+01    5.09937e-06


DD  step 41349999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       41350000    82700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17950e+04    6.11551e+04    4.03196e+04    3.65006e+03   -9.54142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90979e+04    3.39350e+05    9.15019e+05   -5.64517e+04   -7.05829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91538e+04   -5.68474e+06    1.13097e+06   -4.55377e+06    5.92562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.12850e+02   -3.53154e+01    5.13414e-06


DD  step 41354999  vol min/aver 0.672  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       41355000    82710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16519e+04    6.09010e+04    4.03583e+04    3.57656e+03   -9.47123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95856e+04    3.39511e+05    9.21929e+05   -5.65034e+04   -7.06777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92776e+04   -5.68695e+06    1.13367e+06   -4.55328e+06    5.92690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.13239e+02    8.36063e+01    5.04023e-06


DD  step 41359999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       41360000    82720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18903e+04    6.07730e+04    4.03450e+04    3.44949e+03   -9.78713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91946e+04    3.39916e+05    9.11929e+05   -5.64610e+04   -7.05365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90402e+04   -5.68336e+06    1.12898e+06   -4.55438e+06    5.92812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.12920e+02   -7.25873e+01    5.03701e-06


DD  step 41364999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.595
           Step           Time
       41365000    82730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16924e+04    6.06353e+04    4.02319e+04    3.63444e+03   -9.34907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95097e+04    3.40060e+05    9.16627e+05   -5.64658e+04   -7.06502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92937e+04   -5.68915e+06    1.13007e+06   -4.55909e+06    5.92941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.12956e+02    2.08900e+01    5.03949e-06


DD  step 41369999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.589
           Step           Time
       41370000    82740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15731e+04    6.06852e+04    4.05692e+04    3.55292e+03   -9.44004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92420e+04    3.40266e+05    9.17282e+05   -5.64530e+04   -7.06280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91327e+04   -5.68639e+06    1.13214e+06   -4.55424e+06    5.93060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.12860e+02   -2.41763e+01    5.08793e-06


DD  step 41374999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       41375000    82750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18009e+04    6.02435e+04    4.03350e+04    3.70552e+03   -9.52376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94185e+04    3.39634e+05    9.15837e+05   -5.65034e+04   -7.05979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86850e+04   -5.68616e+06    1.13007e+06   -4.55609e+06    5.93189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.13240e+02   -2.21822e+01    5.09286e-06


DD  step 41379999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       41380000    82760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25568e+04    6.08184e+04    4.03596e+04    3.65285e+03   -9.47306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89839e+04    3.40225e+05    9.20147e+05   -5.65196e+04   -7.06434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92625e+04   -5.68433e+06    1.13174e+06   -4.55259e+06    5.93323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.13362e+02    2.60512e+01    5.03053e-06


DD  step 41384999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       41385000    82770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18434e+04    6.05985e+04    4.04566e+04    3.69388e+03   -9.44412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93910e+04    3.39618e+05    9.15880e+05   -5.64588e+04   -7.05581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90086e+04   -5.68122e+06    1.13108e+06   -4.55014e+06    5.93449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.12903e+02    1.35396e+01    5.09358e-06


DD  step 41389999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       41390000    82780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17910e+04    6.10770e+04    4.04864e+04    3.70390e+03   -9.55941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91880e+04    3.40060e+05    9.13604e+05   -5.64058e+04   -7.05168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92231e+04   -5.67851e+06    1.13049e+06   -4.54802e+06    5.93578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.12504e+02   -5.64305e+01    5.00524e-06


DD  step 41394999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       41395000    82790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20625e+04    6.06051e+04    4.02079e+04    3.54276e+03   -9.34146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92839e+04    3.39975e+05    9.17393e+05   -5.65262e+04   -7.06135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92409e+04   -5.68491e+06    1.13243e+06   -4.55248e+06    5.93701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.13411e+02    2.89447e+01    5.10934e-06


DD  step 41399999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.590
           Step           Time
       41400000    82800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    5.99003e+04    4.02602e+04    3.60680e+03   -9.43010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93808e+04    3.39640e+05    9.18156e+05   -5.64902e+04   -7.06326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92166e+04   -5.68750e+06    1.12950e+06   -4.55800e+06    5.93826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.13140e+02    2.71825e+01    5.04156e-06


DD  step 41404999  vol min/aver 0.646  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       41405000    82810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15530e+04    6.06373e+04    4.04256e+04    3.58557e+03   -9.60563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94239e+04    3.39842e+05    9.17854e+05   -5.64753e+04   -7.06431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91349e+04   -5.68793e+06    1.13036e+06   -4.55757e+06    5.93962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.13027e+02    1.76970e+01    4.99595e-06


DD  step 41409999  vol min/aver 0.660  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       41410000    82820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20065e+04    6.07394e+04    4.03146e+04    3.67122e+03   -9.53248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92933e+04    3.40041e+05    9.15806e+05   -5.65549e+04   -7.05966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90693e+04   -5.68481e+06    1.13026e+06   -4.55455e+06    5.94090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.13628e+02    3.05310e+01    5.12641e-06


DD  step 41414999  vol min/aver 0.687  load imb.: force  2.3%  pme mesh/force 0.579
           Step           Time
       41415000    82830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15606e+04    6.12075e+04    4.04390e+04    3.65290e+03   -9.59047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91609e+04    3.39969e+05    9.14711e+05   -5.64845e+04   -7.05974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90974e+04   -5.68602e+06    1.13139e+06   -4.55463e+06    5.94211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.13097e+02   -4.40228e+01    4.97590e-06


DD  step 41419999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       41420000    82840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14290e+04    6.09317e+04    3.99744e+04    3.58753e+03   -9.57755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93735e+04    3.39860e+05    9.14018e+05   -5.64818e+04   -7.05688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93083e+04   -5.68445e+06    1.13003e+06   -4.55442e+06    5.94334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.13077e+02   -1.61254e+01    5.13193e-06


DD  step 41424999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       41425000    82850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18712e+04    6.10398e+04    4.04249e+04    3.56187e+03   -9.51398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94195e+04    3.39644e+05    9.13812e+05   -5.65388e+04   -7.05493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90599e+04   -5.68215e+06    1.13046e+06   -4.55170e+06    5.94468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.13506e+02   -4.64062e+00    5.08532e-06


DD  step 41429999  vol min/aver 0.672  load imb.: force  2.1%  pme mesh/force 0.571
           Step           Time
       41430000    82860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15914e+04    6.07079e+04    4.02077e+04    3.71764e+03   -9.37274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92766e+04    3.39728e+05    9.15686e+05   -5.64257e+04   -7.06131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91355e+04   -5.68706e+06    1.13128e+06   -4.55578e+06    5.94588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.12654e+02   -4.14746e+01    4.97478e-06


DD  step 41434999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.575
           Step           Time
       41435000    82870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17799e+04    6.02954e+04    4.01703e+04    3.59374e+03   -9.38952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95356e+04    3.39890e+05    9.25145e+05   -5.65057e+04   -7.07243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89570e+04   -5.68895e+06    1.12899e+06   -4.55997e+06    5.94717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.13257e+02    9.56831e+01    4.96815e-06


DD  step 41439999  vol min/aver 0.645  load imb.: force  2.4%  pme mesh/force 0.569
           Step           Time
       41440000    82880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23008e+04    6.13268e+04    4.05815e+04    3.64996e+03   -9.71535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92052e+04    3.39445e+05    9.14792e+05   -5.64601e+04   -7.05514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93160e+04   -5.68070e+06    1.13345e+06   -4.54725e+06    5.94847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.12913e+02   -3.61898e+01    5.05885e-06


DD  step 41444999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       41445000    82890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20481e+04    6.03378e+04    4.06086e+04    3.64176e+03   -9.65532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91248e+04    3.40214e+05    9.16891e+05   -5.65015e+04   -7.06148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90881e+04   -5.68568e+06    1.13006e+06   -4.55562e+06    5.94973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.13225e+02   -1.15793e+01    5.06534e-06

Writing checkpoint, step 41448550 at Mon Jan 16 12:04:29 2023



DD  step 41449999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
       41450000    82900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19362e+04    6.08204e+04    4.05195e+04    3.60000e+03   -9.41952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92458e+04    3.39998e+05    9.12156e+05   -5.63963e+04   -7.05208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93026e+04   -5.68031e+06    1.13450e+06   -4.54581e+06    5.95102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10990e+02   -2.12433e+02   -5.69894e+01    5.09020e-06


DD  step 41454999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       41455000    82910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.11080e+04    3.98840e+04    3.52697e+03   -9.49548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91567e+04    3.39088e+05    9.13717e+05   -5.63861e+04   -7.05361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93657e+04   -5.68188e+06    1.13148e+06   -4.55040e+06    5.95222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.12356e+02   -6.04133e+01    5.06967e-06


DD  step 41459999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       41460000    82920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19720e+04    6.07428e+04    4.00608e+04    3.53103e+03   -9.41042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91989e+04    3.39447e+05    9.18840e+05   -5.64672e+04   -7.06323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93002e+04   -5.68602e+06    1.13068e+06   -4.55534e+06    5.95359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.12966e+02   -2.52176e+01    5.12808e-06


DD  step 41464999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       41465000    82930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20762e+04    6.04825e+04    3.99509e+04    3.62194e+03   -9.21874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90353e+04    3.40603e+05    9.18319e+05   -5.63857e+04   -7.06862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94726e+04   -5.69067e+06    1.13064e+06   -4.56003e+06    5.95482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.12353e+02   -6.67740e+01    5.07659e-06


DD  step 41469999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       41470000    82940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23717e+04    6.06134e+04    4.02977e+04    3.64316e+03   -9.43577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92578e+04    3.39249e+05    9.16097e+05   -5.64143e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93441e+04   -5.68427e+06    1.13207e+06   -4.55221e+06    5.95611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.12568e+02   -4.52472e+01    5.02244e-06


DD  step 41474999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.568
           Step           Time
       41475000    82950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16948e+04    6.07993e+04    4.01209e+04    3.69762e+03   -9.42637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91606e+04    3.38540e+05    9.15092e+05   -5.65013e+04   -7.05928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93797e+04   -5.68672e+06    1.13030e+06   -4.55642e+06    5.95736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.13223e+02   -1.22917e+00    5.09684e-06


DD  step 41479999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       41480000    82960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15894e+04    6.03277e+04    3.99502e+04    3.51450e+03   -9.24513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93837e+04    3.39971e+05    9.17040e+05   -5.64533e+04   -7.06284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86730e+04   -5.68809e+06    1.12798e+06   -4.56010e+06    5.95865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09203e+02   -2.12862e+02   -9.18579e-02    4.99799e-06


DD  step 41484999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       41485000    82970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18595e+04    6.08096e+04    4.01525e+04    3.75014e+03   -9.37213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89127e+04    3.39137e+05    9.14280e+05   -5.65150e+04   -7.05656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91681e+04   -5.68438e+06    1.13186e+06   -4.55252e+06    5.95989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.13327e+02   -6.28467e+01    5.06707e-06


DD  step 41489999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       41490000    82980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17777e+04    6.11039e+04    4.01469e+04    3.51006e+03   -9.39568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94431e+04    3.38966e+05    9.15289e+05   -5.65057e+04   -7.06011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91223e+04   -5.68665e+06    1.13088e+06   -4.55578e+06    5.96127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.13257e+02   -2.92262e+01    5.01729e-06


DD  step 41494999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       41495000    82990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13967e+04    6.03775e+04    4.03189e+04    3.57123e+03   -9.30079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94957e+04    3.39238e+05    9.15056e+05   -5.64649e+04   -7.05804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92309e+04   -5.68512e+06    1.13209e+06   -4.55304e+06    5.96240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.12949e+02   -6.82426e+00    5.16408e-06


DD  step 41499999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       41500000    83000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21368e+04    6.05783e+04    4.03362e+04    3.66863e+03   -9.45698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91673e+04    3.39381e+05    9.15145e+05   -5.63917e+04   -7.05480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93177e+04   -5.68092e+06    1.13200e+06   -4.54892e+06    5.96373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.12398e+02   -3.91776e+01    5.01645e-06


DD  step 41504999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       41505000    83010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22034e+04    6.05269e+04    4.02262e+04    3.52285e+03   -9.26916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92702e+04    3.39518e+05    9.18370e+05   -5.64977e+04   -7.06336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92371e+04   -5.68626e+06    1.12756e+06   -4.55870e+06    5.96505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.13196e+02    3.35908e+01    5.09258e-06


DD  step 41509999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       41510000    83020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16908e+04    6.03582e+04    4.00692e+04    3.46720e+03   -9.31520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90983e+04    3.38964e+05    9.17248e+05   -5.64973e+04   -7.06034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93176e+04   -5.68594e+06    1.13070e+06   -4.55524e+06    5.96623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.13193e+02    1.65056e+01    5.09005e-06


DD  step 41514999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       41515000    83030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22604e+04    6.06621e+04    4.02823e+04    3.74575e+03   -9.48615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91025e+04    3.39449e+05    9.18320e+05   -5.64307e+04   -7.06015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96497e+04   -5.68259e+06    1.13239e+06   -4.55020e+06    5.96751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.12692e+02   -1.31967e+01    5.00691e-06


DD  step 41519999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       41520000    83040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19928e+04    6.01108e+04    4.04749e+04    3.60225e+03   -9.41307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90851e+04    3.39375e+05    9.15367e+05   -5.63852e+04   -7.05575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93432e+04   -5.68220e+06    1.13007e+06   -4.55213e+06    5.96875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.12350e+02   -5.45124e+01    5.00063e-06


DD  step 41524999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       41525000    83050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20366e+04    6.10693e+04    3.98802e+04    3.56296e+03   -9.44290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94579e+04    3.38587e+05    9.17784e+05   -5.65400e+04   -7.06147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90817e+04   -5.68599e+06    1.13100e+06   -4.55500e+06    5.97010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.13516e+02    3.70712e+01    5.07830e-06


DD  step 41529999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.584
           Step           Time
       41530000    83060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18743e+04    6.06360e+04    4.03821e+04    3.53790e+03   -9.53626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93196e+04    3.38602e+05    9.20718e+05   -5.65127e+04   -7.06519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90011e+04   -5.68717e+06    1.13243e+06   -4.55474e+06    5.97135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.13309e+02    6.79369e+01    5.13333e-06


DD  step 41534999  vol min/aver 0.695  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       41535000    83070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20464e+04    6.09457e+04    4.05126e+04    3.86018e+03   -9.58985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90122e+04    3.38796e+05    9.17276e+05   -5.65303e+04   -7.06458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95510e+04   -5.68870e+06    1.12758e+06   -4.56112e+06    5.97274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09093e+02   -2.13442e+02   -1.74783e+01    5.06735e-06


DD  step 41539999  vol min/aver 0.710  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       41540000    83080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18409e+04    6.01208e+04    4.02131e+04    3.53546e+03   -9.43358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92195e+04    3.39255e+05    9.18457e+05   -5.65801e+04   -7.06778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86467e+04   -5.69250e+06    1.13035e+06   -4.56215e+06    5.97390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.13818e+02    1.20399e+01    5.12227e-06


DD  step 41544999  vol min/aver 0.702  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       41545000    83090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14598e+04    6.16731e+04    4.03078e+04    3.50526e+03   -9.43623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92905e+04    3.37867e+05    9.18037e+05   -5.65875e+04   -7.06423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90183e+04   -5.68910e+06    1.13166e+06   -4.55744e+06    5.97524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.13874e+02   -7.04626e+00    5.04273e-06


DD  step 41549999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       41550000    83100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17656e+04    6.07825e+04    4.04077e+04    3.66033e+03   -9.32899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92032e+04    3.38824e+05    9.17714e+05   -5.64235e+04   -7.05999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93101e+04   -5.68407e+06    1.13132e+06   -4.55275e+06    5.97644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.12637e+02   -2.13742e+01    5.05504e-06


DD  step 41554999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       41555000    83110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17105e+04    6.08284e+04    4.01650e+04    3.56076e+03   -9.47661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93519e+04    3.39439e+05    9.14210e+05   -5.64518e+04   -7.05171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90150e+04   -5.67936e+06    1.12891e+06   -4.55045e+06    5.97772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.12850e+02   -1.02743e+01    4.95410e-06


DD  step 41559999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       41560000    83120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18663e+04    6.08964e+04    4.02341e+04    3.62879e+03   -9.36785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93696e+04    3.39014e+05    9.16233e+05   -5.64425e+04   -7.06073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87746e+04   -5.68652e+06    1.13329e+06   -4.55324e+06    5.97898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.12780e+02   -2.40116e+01    5.04545e-06


DD  step 41564999  vol min/aver 0.699  load imb.: force  5.4%  pme mesh/force 0.599
           Step           Time
       41565000    83130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17352e+04    6.02106e+04    4.02320e+04    3.62229e+03   -9.40841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92862e+04    3.39437e+05    9.19020e+05   -5.65119e+04   -7.06467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92645e+04   -5.68778e+06    1.13061e+06   -4.55718e+06    5.98019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.13303e+02    3.76567e+00    5.03642e-06


DD  step 41569999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       41570000    83140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17664e+04    6.02613e+04    4.03565e+04    3.65016e+03   -9.43732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92919e+04    3.40194e+05    9.13093e+05   -5.64013e+04   -7.05763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92815e+04   -5.68558e+06    1.13053e+06   -4.55504e+06    5.98152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.12471e+02   -7.00244e+01    4.96659e-06


DD  step 41574999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       41575000    83150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20962e+04    6.09675e+04    4.03057e+04    3.70993e+03   -9.50439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92898e+04    3.38487e+05    9.17072e+05   -5.64618e+04   -7.05941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94363e+04   -5.68401e+06    1.13220e+06   -4.55181e+06    5.98282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.12926e+02    5.00015e-01    4.97129e-06


DD  step 41579999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       41580000    83160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20028e+04    6.13285e+04    4.01451e+04    3.64186e+03   -9.46648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92771e+04    3.38812e+05    9.16149e+05   -5.65009e+04   -7.05710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90790e+04   -5.68263e+06    1.13107e+06   -4.55157e+06    5.98415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.13220e+02   -1.05449e+01    5.01806e-06


DD  step 41584999  vol min/aver 0.676  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       41585000    83170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21432e+04    6.00370e+04    4.01278e+04    3.36591e+03   -9.49324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91745e+04    3.38982e+05    9.19341e+05   -5.64250e+04   -7.06013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90923e+04   -5.68378e+06    1.12741e+06   -4.55637e+06    5.98529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09047e+02   -2.12649e+02   -2.70142e-01    5.07529e-06


DD  step 41589999  vol min/aver 0.704  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       41590000    83180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19352e+04    6.08793e+04    4.01616e+04    3.66668e+03   -9.39536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92836e+04    3.39921e+05    9.14848e+05   -5.65232e+04   -7.05962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94774e+04   -5.68536e+06    1.13393e+06   -4.55144e+06    5.98655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.13388e+02   -3.99738e+00    4.96458e-06


DD  step 41594999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.569
           Step           Time
       41595000    83190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14769e+04    6.00834e+04    4.02567e+04    3.68215e+03   -9.36529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92866e+04    3.40017e+05    9.16802e+05   -5.65232e+04   -7.06355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93707e+04   -5.68846e+06    1.12957e+06   -4.55890e+06    5.98774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.13389e+02    3.71036e+01    5.05268e-06


DD  step 41599999  vol min/aver 0.681  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       41600000    83200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17845e+04    5.99032e+04    3.99969e+04    3.53659e+03   -9.34635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94983e+04    3.39730e+05    9.22010e+05   -5.64998e+04   -7.06503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91498e+04   -5.68527e+06    1.13277e+06   -4.55250e+06    5.98906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.13212e+02    1.04869e+02    5.02093e-06


DD  step 41604999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       41605000    83210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17581e+04    6.04158e+04    4.03140e+04    3.79481e+03   -9.62008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92564e+04    3.39958e+05    9.16257e+05   -5.64563e+04   -7.06027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93176e+04   -5.68527e+06    1.12780e+06   -4.55748e+06    5.99032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09153e+02   -2.12885e+02   -8.60799e+00    5.00860e-06


DD  step 41609999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       41610000    83220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19675e+04    6.05851e+04    4.00003e+04    3.57346e+03   -9.57921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94272e+04    3.39445e+05    9.16814e+05   -5.64093e+04   -7.06108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89319e+04   -5.68632e+06    1.13212e+06   -4.55420e+06    5.99160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.12530e+02   -1.40213e+01    5.00461e-06


DD  step 41614999  vol min/aver 0.688  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       41615000    83230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16899e+04    6.08400e+04    4.01964e+04    3.57626e+03   -9.60066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91760e+04    3.39403e+05    9.13524e+05   -5.65198e+04   -7.05632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93051e+04   -5.68473e+06    1.13009e+06   -4.55465e+06    5.99285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.13363e+02   -2.93302e+01    5.02220e-06


DD  step 41619999  vol min/aver 0.675  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       41620000    83240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19489e+04    6.03422e+04    4.06397e+04    3.68537e+03   -9.51572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93539e+04    3.39894e+05    9.17891e+05   -5.65139e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91748e+04   -5.68240e+06    1.12894e+06   -4.55345e+06    5.99412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.13319e+02    5.24683e+01    4.97096e-06


DD  step 41624999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       41625000    83250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16108e+04    6.13741e+04    4.01143e+04    3.68114e+03   -9.52060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94358e+04    3.39268e+05    9.14109e+05   -5.64295e+04   -7.05373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90331e+04   -5.68106e+06    1.13028e+06   -4.55078e+06    5.99533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.12683e+02    1.99028e+01    5.01749e-06

Writing checkpoint, step 41625400 at Mon Jan 16 12:19:29 2023



DD  step 41629999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       41630000    83260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19486e+04    6.00807e+04    4.03347e+04    3.68768e+03   -9.40205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95171e+04    3.39661e+05    9.15578e+05   -5.64143e+04   -7.05755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90238e+04   -5.68353e+06    1.12926e+06   -4.55427e+06    5.99659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.12568e+02    2.52901e+01    5.05905e-06


DD  step 41634999  vol min/aver 0.663  load imb.: force  2.2%  pme mesh/force 0.579
           Step           Time
       41635000    83270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21414e+04    6.07811e+04    4.03468e+04    3.54190e+03   -9.41733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91493e+04    3.39279e+05    9.17677e+05   -5.63934e+04   -7.06144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93214e+04   -5.68501e+06    1.13259e+06   -4.55242e+06    5.99784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10466e+02   -2.12411e+02   -4.93158e+01    5.03466e-06


DD  step 41639999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
       41640000    83280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17404e+04    6.04793e+04    4.03123e+04    3.66388e+03   -9.31870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94380e+04    3.39560e+05    9.11110e+05   -5.63769e+04   -7.05165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92973e+04   -5.68174e+06    1.12991e+06   -4.55184e+06    5.99908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.12287e+02   -7.92429e+01    5.04651e-06


DD  step 41644999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       41645000    83290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22072e+04    6.06099e+04    4.00818e+04    3.58881e+03   -9.51363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91810e+04    3.38871e+05    9.13695e+05   -5.64482e+04   -7.05168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93625e+04   -5.68004e+06    1.13371e+06   -4.54633e+06    6.00035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.12824e+02   -4.50601e+01    5.03898e-06


DD  step 41649999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       41650000    83300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15853e+04    6.08221e+04    4.01801e+04    3.54027e+03   -9.49696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94178e+04    3.39035e+05    9.14190e+05   -5.65321e+04   -7.05825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89420e+04   -5.68657e+06    1.13315e+06   -4.55341e+06    6.00160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.13456e+02    9.45016e+00    5.04032e-06


DD  step 41654999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       41655000    83310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18651e+04    6.04828e+04    4.05690e+04    3.65112e+03   -9.61270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94382e+04    3.39615e+05    9.15721e+05   -5.65064e+04   -7.05643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92692e+04   -5.68194e+06    1.12990e+06   -4.55203e+06    6.00282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.13262e+02    1.39444e+01    5.04571e-06


DD  step 41659999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       41660000    83320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23114e+04    6.06567e+04    4.00976e+04    3.61391e+03   -9.63962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93122e+04    3.38835e+05    9.09919e+05   -5.64576e+04   -7.05042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90663e+04   -5.68270e+06    1.13312e+06   -4.54958e+06    6.00410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.12895e+02   -8.65355e+01    5.09650e-06


DD  step 41664999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       41665000    83330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    6.11226e+04    4.01673e+04    3.70596e+03   -9.66728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92844e+04    3.39677e+05    9.17320e+05   -5.64683e+04   -7.05825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93970e+04   -5.68198e+06    1.13099e+06   -4.55099e+06    6.00546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.12975e+02    6.05324e+00    5.09053e-06


DD  step 41669999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.587
           Step           Time
       41670000    83340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21532e+04    6.07634e+04    4.02558e+04    3.51963e+03   -9.57577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93196e+04    3.38926e+05    9.13796e+05   -5.64928e+04   -7.05422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92340e+04   -5.68232e+06    1.13323e+06   -4.54909e+06    6.00672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.13159e+02   -2.76675e+01    5.09970e-06


DD  step 41674999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       41675000    83350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14740e+04    6.05188e+04    3.98600e+04    3.75496e+03   -9.40659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93652e+04    3.39700e+05    9.15656e+05   -5.64468e+04   -7.06066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92844e+04   -5.68690e+06    1.13313e+06   -4.55378e+06    6.00793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.12813e+02   -8.91640e+00    5.10131e-06


DD  step 41679999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       41680000    83360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24689e+04    6.10782e+04    4.02801e+04    3.71249e+03   -9.53529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91303e+04    3.38913e+05    9.13506e+05   -5.64319e+04   -7.05080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92419e+04   -5.67844e+06    1.13002e+06   -4.54842e+06    6.00933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.12701e+02   -2.86557e+01    5.10721e-06


DD  step 41684999  vol min/aver 0.662  load imb.: force  3.9%  pme mesh/force 0.586
           Step           Time
       41685000    83370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20419e+04    6.12843e+04    4.02809e+04    3.77554e+03   -9.51954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92926e+04    3.40024e+05    9.15327e+05   -5.64662e+04   -7.05956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91580e+04   -5.68436e+06    1.12983e+06   -4.55453e+06    6.01060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.12959e+02   -4.42995e+01    4.93565e-06


DD  step 41689999  vol min/aver 0.671  load imb.: force  3.5%  pme mesh/force 0.597
           Step           Time
       41690000    83380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15164e+04    6.03668e+04    4.01795e+04    3.60131e+03   -9.39817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96040e+04    3.39617e+05    9.14364e+05   -5.64916e+04   -7.05700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93637e+04   -5.68428e+06    1.13206e+06   -4.55223e+06    6.01171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.13150e+02    1.83337e+01    4.99048e-06


DD  step 41694999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.595
           Step           Time
       41695000    83390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19745e+04    6.08262e+04    4.00725e+04    3.52614e+03   -9.37300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92885e+04    3.39448e+05    9.16896e+05   -5.64713e+04   -7.05680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93050e+04   -5.68130e+06    1.12918e+06   -4.55213e+06    6.01303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.12998e+02    1.32485e+01    5.05399e-06


DD  step 41699999  vol min/aver 0.658  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       41700000    83400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23310e+04    6.07760e+04    4.03873e+04    3.70449e+03   -9.36928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92396e+04    3.39371e+05    9.17463e+05   -5.65995e+04   -7.06217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90166e+04   -5.68585e+06    1.13242e+06   -4.55342e+06    6.01437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.13965e+02    6.71191e+01    4.98337e-06


DD  step 41704999  vol min/aver 0.686  load imb.: force  4.2%  pme mesh/force 0.590
           Step           Time
       41705000    83410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19738e+04    6.08659e+04    4.02660e+04    3.59608e+03   -9.31468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91721e+04    3.39105e+05    9.21182e+05   -5.65705e+04   -7.06500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90174e+04   -5.68571e+06    1.13502e+06   -4.55069e+06    6.01556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.13745e+02    6.86622e+01    5.02529e-06


DD  step 41709999  vol min/aver 0.673  load imb.: force  3.9%  pme mesh/force 0.604
           Step           Time
       41710000    83420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19650e+04    6.12267e+04    4.05383e+04    3.71008e+03   -9.59734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93097e+04    3.39607e+05    9.16690e+05   -5.65073e+04   -7.05903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90612e+04   -5.68303e+06    1.13242e+06   -4.55060e+06    6.01687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.13269e+02   -1.13382e+01    5.05337e-06


DD  step 41714999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       41715000    83430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17868e+04    6.05093e+04    4.01910e+04    3.62083e+03   -9.51165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93811e+04    3.39066e+05    9.19183e+05   -5.64376e+04   -7.06001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91188e+04   -5.68310e+06    1.13095e+06   -4.55215e+06    6.01814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.12744e+02    6.25530e+01    4.97487e-06


DD  step 41719999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       41720000    83440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21289e+04    6.02159e+04    3.99263e+04    3.44964e+03   -9.41807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93588e+04    3.39554e+05    9.13099e+05   -5.64336e+04   -7.05306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93086e+04   -5.68187e+06    1.13250e+06   -4.54937e+06    6.01944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10441e+02   -2.12714e+02   -7.54333e+01    5.07650e-06


DD  step 41724999  vol min/aver 0.646  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       41725000    83450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20269e+04    6.05055e+04    4.01888e+04    3.50307e+03   -9.55115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91615e+04    3.39355e+05    9.15775e+05   -5.64504e+04   -7.05591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92323e+04   -5.68216e+06    1.12972e+06   -4.55244e+06    6.02072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.12840e+02    1.90323e-01    5.10009e-06


DD  step 41729999  vol min/aver 0.695  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       41730000    83460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20430e+04    6.11071e+04    4.01723e+04    3.52733e+03   -9.48794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93557e+04    3.38552e+05    9.15736e+05   -5.64433e+04   -7.05535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91316e+04   -5.68166e+06    1.12992e+06   -4.55174e+06    6.02193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09734e+02   -2.12787e+02   -2.27283e+01    5.09636e-06


DD  step 41734999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       41735000    83470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19399e+04    6.07684e+04    4.03431e+04    3.52347e+03   -9.45243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92915e+04    3.38856e+05    9.17322e+05   -5.64586e+04   -7.05787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91620e+04   -5.68258e+06    1.12905e+06   -4.55353e+06    6.02329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.12902e+02    4.62048e+00    5.04915e-06


DD  step 41739999  vol min/aver 0.669  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       41740000    83480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19624e+04    6.12313e+04    4.02418e+04    3.57924e+03   -9.52082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91217e+04    3.39515e+05    9.16834e+05   -5.64969e+04   -7.06140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92512e+04   -5.68568e+06    1.13159e+06   -4.55409e+06    6.02450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.13190e+02   -2.87493e+01    5.10690e-06


DD  step 41744999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       41745000    83490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17841e+04    5.99060e+04    4.02404e+04    3.67167e+03   -9.50306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92388e+04    3.39345e+05    9.15448e+05   -5.65027e+04   -7.06197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92873e+04   -5.68906e+06    1.12982e+06   -4.55924e+06    6.02579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09707e+02   -2.13234e+02   -3.79549e+01    5.04717e-06


DD  step 41749999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       41750000    83500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19025e+04    6.06749e+04    4.04105e+04    3.51691e+03   -9.45056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93819e+04    3.38948e+05    9.18287e+05   -5.64547e+04   -7.06106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92858e+04   -5.68456e+06    1.13181e+06   -4.55275e+06    6.02710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.12873e+02   -5.65413e+00    5.09750e-06


DD  step 41754999  vol min/aver 0.662  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       41755000    83510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17555e+04    6.14578e+04    4.02246e+04    3.72105e+03   -9.53658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94046e+04    3.39531e+05    9.13765e+05   -5.64529e+04   -7.05443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90143e+04   -5.68155e+06    1.12821e+06   -4.55333e+06    6.02841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.12859e+02   -1.32224e+00    5.09462e-06


DD  step 41759999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       41760000    83520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16118e+04    6.06026e+04    4.00514e+04    3.62788e+03   -9.43005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94268e+04    3.39067e+05    9.17837e+05   -5.65087e+04   -7.06343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90951e+04   -5.68804e+06    1.13147e+06   -4.55658e+06    6.02953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.13279e+02    3.11374e+01    5.11020e-06


DD  step 41764999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.592
           Step           Time
       41765000    83530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14361e+04    6.03878e+04    4.01411e+04    3.52163e+03   -9.48661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95540e+04    3.39695e+05    9.12163e+05   -5.64878e+04   -7.05812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86941e+04   -5.68850e+06    1.12932e+06   -4.55918e+06    6.03082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.13122e+02   -1.57349e+01    5.04142e-06


DD  step 41769999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       41770000    83540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17037e+04    6.07703e+04    4.04014e+04    3.71473e+03   -9.58591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93680e+04    3.39526e+05    9.20571e+05   -5.66071e+04   -7.06925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89376e+04   -5.69045e+06    1.13394e+06   -4.55651e+06    6.03213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10837e+02   -2.14022e+02    7.23856e+01    5.03061e-06


DD  step 41774999  vol min/aver 0.647  load imb.: force  3.5%  pme mesh/force 0.591
           Step           Time
       41775000    83550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21251e+04    6.09313e+04    4.02096e+04    3.54017e+03   -9.45151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91957e+04    3.38494e+05    9.15808e+05   -5.64211e+04   -7.06176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91089e+04   -5.68822e+06    1.12989e+06   -4.55833e+06    6.03334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.12619e+02   -3.25407e+01    5.09915e-06


DD  step 41779999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       41780000    83560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24797e+04    6.12255e+04    4.07163e+04    3.48282e+03   -9.40057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95167e+04    3.39505e+05    9.15991e+05   -5.64151e+04   -7.05807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93304e+04   -5.68164e+06    1.13275e+06   -4.54889e+06    6.03467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.12574e+02   -3.59261e+01    5.05244e-06


DD  step 41784999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       41785000    83570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18960e+04    6.09209e+04    4.03267e+04    3.64262e+03   -9.38908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92905e+04    3.38924e+05    9.16287e+05   -5.63597e+04   -7.05816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94479e+04   -5.68317e+06    1.12953e+06   -4.55364e+06    6.03596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.12158e+02   -5.74198e+01    5.03574e-06


DD  step 41789999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       41790000    83580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19408e+04    6.16204e+04    4.02679e+04    3.53251e+03   -9.59828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93639e+04    3.38882e+05    9.11948e+05   -5.64605e+04   -7.05105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92199e+04   -5.68034e+06    1.13389e+06   -4.54645e+06    6.03720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.12916e+02   -2.96518e+01    5.02964e-06


DD  step 41794999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       41795000    83590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16771e+04    6.06769e+04    4.00807e+04    3.65658e+03   -9.51104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94848e+04    3.39544e+05    9.17492e+05   -5.64775e+04   -7.06238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90322e+04   -5.68672e+06    1.13134e+06   -4.55538e+06    6.03844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.13044e+02    1.76649e+01    4.96279e-06


DD  step 41799999  vol min/aver 0.648  load imb.: force  3.8%  pme mesh/force 0.583
           Step           Time
       41800000    83600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18829e+04    6.08297e+04    4.04922e+04    3.65036e+03   -9.56688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94173e+04    3.39077e+05    9.23051e+05   -5.65042e+04   -7.06768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93382e+04   -5.68602e+06    1.13233e+06   -4.55369e+06    6.03973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.13245e+02    6.08336e+01    5.00379e-06

Writing checkpoint, step 41802200 at Mon Jan 16 12:34:29 2023



DD  step 41804999  vol min/aver 0.655  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       41805000    83610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20268e+04    6.10381e+04    4.02675e+04    3.63682e+03   -9.38567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91119e+04    3.39391e+05    9.11502e+05   -5.64008e+04   -7.05088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93526e+04   -5.68034e+06    1.12989e+06   -4.55044e+06    6.04091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.12466e+02   -4.69144e+01    5.06708e-06


DD  step 41809999  vol min/aver 0.669  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       41810000    83620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24439e+04    6.07355e+04    4.01179e+04    3.71725e+03   -9.38243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92838e+04    3.39214e+05    9.18474e+05   -5.64861e+04   -7.05855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91600e+04   -5.68128e+06    1.13227e+06   -4.54901e+06    6.04226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.13109e+02    1.90697e+01    4.97652e-06


DD  step 41814999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       41815000    83630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17889e+04    6.05896e+04    4.01315e+04    3.62573e+03   -9.28413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94010e+04    3.39202e+05    9.20630e+05   -5.64860e+04   -7.06368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92580e+04   -5.68483e+06    1.12924e+06   -4.55559e+06    6.04343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.13108e+02    4.46295e+01    5.01430e-06


DD  step 41819999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.587
           Step           Time
       41820000    83640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19045e+04    6.07775e+04    3.97820e+04    3.55466e+03   -9.49846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92624e+04    3.38961e+05    9.15217e+05   -5.64676e+04   -7.05700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93006e+04   -5.68421e+06    1.12981e+06   -4.55440e+06    6.04473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09705e+02   -2.12969e+02   -2.65733e+01    4.97351e-06


DD  step 41824999  vol min/aver 0.654  load imb.: force  2.9%  pme mesh/force 0.591
           Step           Time
       41825000    83650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16633e+04    6.00764e+04    4.01831e+04    3.53991e+03   -9.50431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93774e+04    3.39767e+05    9.15359e+05   -5.64693e+04   -7.05898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93183e+04   -5.68567e+06    1.12863e+06   -4.55703e+06    6.04593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.12982e+02    2.86459e+00    5.04017e-06


DD  step 41829999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       41830000    83660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17628e+04    6.06721e+04    4.02246e+04    3.66561e+03   -9.41735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95170e+04    3.39047e+05    9.20545e+05   -5.65248e+04   -7.06412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90890e+04   -5.68554e+06    1.13277e+06   -4.55278e+06    6.04724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.13400e+02    5.59794e+01    4.95448e-06


DD  step 41834999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       41835000    83670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19433e+04    6.05391e+04    4.00543e+04    3.53322e+03   -9.27101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95970e+04    3.38917e+05    9.15901e+05   -5.64325e+04   -7.05997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92431e+04   -5.68595e+06    1.12959e+06   -4.55636e+06    6.04856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.12705e+02   -1.42958e+01    5.03786e-06


DD  step 41839999  vol min/aver 0.671  load imb.: force  6.8%  pme mesh/force 0.617
           Step           Time
       41840000    83680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.04871e+04    4.03141e+04    3.77860e+03   -9.37188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94542e+04    3.39516e+05    9.16430e+05   -5.65526e+04   -7.06020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91228e+04   -5.68535e+06    1.13002e+06   -4.55534e+06    6.04977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.13610e+02    3.01884e+01    5.05250e-06


DD  step 41844999  vol min/aver 0.685  load imb.: force  4.6%  pme mesh/force 0.607
           Step           Time
       41845000    83690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15082e+04    6.09732e+04    4.00448e+04    3.60937e+03   -9.42616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93523e+04    3.39150e+05    9.16216e+05   -5.64408e+04   -7.05760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95700e+04   -5.68304e+06    1.13141e+06   -4.55163e+06    6.05108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.12768e+02    1.21302e+01    5.12477e-06


DD  step 41849999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       41850000    83700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23277e+04    5.97729e+04    4.04055e+04    3.63781e+03   -9.47552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94038e+04    3.38752e+05    9.14722e+05   -5.64997e+04   -7.05667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88925e+04   -5.68473e+06    1.12911e+06   -4.55562e+06    6.05230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09512e+02   -2.13211e+02   -9.49271e+00    5.07653e-06


DD  step 41854999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.594
           Step           Time
       41855000    83710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16242e+04    6.09241e+04    4.04470e+04    3.69033e+03   -9.45942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95352e+04    3.39440e+05    9.13608e+05   -5.64778e+04   -7.05954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90253e+04   -5.68718e+06    1.12767e+06   -4.55951e+06    6.05365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09118e+02   -2.13046e+02   -4.95165e+01    5.11292e-06


DD  step 41859999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       41860000    83720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20043e+04    6.06506e+04    4.01655e+04    3.60654e+03   -9.44381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93264e+04    3.39839e+05    9.15933e+05   -5.64758e+04   -7.05451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90903e+04   -5.67981e+06    1.13205e+06   -4.54776e+06    6.05483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.13032e+02    6.75171e-01    5.15240e-06


DD  step 41864999  vol min/aver 0.704  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       41865000    83730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20232e+04    6.11713e+04    4.04741e+04    3.58962e+03   -9.62479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92511e+04    3.38641e+05    9.16552e+05   -5.65028e+04   -7.05626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91029e+04   -5.68158e+06    1.13370e+06   -4.54788e+06    6.05612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.13235e+02    4.95192e+00    5.09109e-06


DD  step 41869999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.588
           Step           Time
       41870000    83740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21091e+04    6.07668e+04    4.00700e+04    3.58083e+03   -9.51088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91681e+04    3.39925e+05    9.19481e+05   -5.64744e+04   -7.06695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91566e+04   -5.68868e+06    1.13132e+06   -4.55736e+06    6.05748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.13021e+02   -2.56128e+01    5.07412e-06


DD  step 41874999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.583
           Step           Time
       41875000    83750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18286e+04    6.06163e+04    4.01281e+04    3.63917e+03   -9.40598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93758e+04    3.39122e+05    9.19869e+05   -5.64544e+04   -7.06462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91942e+04   -5.68671e+06    1.13120e+06   -4.55551e+06    6.05874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.12870e+02    2.95404e+01    4.97766e-06


DD  step 41879999  vol min/aver 0.661  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       41880000    83760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18341e+04    6.04328e+04    4.02569e+04    3.67911e+03   -9.53126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92026e+04    3.40096e+05    9.15042e+05   -5.63619e+04   -7.05425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95869e+04   -5.68002e+06    1.13100e+06   -4.54902e+06    6.05997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.12174e+02   -4.57053e+01    4.99412e-06


DD  step 41884999  vol min/aver 0.663  load imb.: force  3.2%  pme mesh/force 0.586
           Step           Time
       41885000    83770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21095e+04    6.06820e+04    4.05049e+04    3.55937e+03   -9.57439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91607e+04    3.39464e+05    9.13394e+05   -5.64468e+04   -7.05523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90640e+04   -5.68332e+06    1.13157e+06   -4.55175e+06    6.06123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.12813e+02   -4.23679e+01    4.95475e-06


DD  step 41889999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       41890000    83780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22113e+04    6.06439e+04    4.03907e+04    3.60826e+03   -9.45934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90780e+04    3.38947e+05    9.20992e+05   -5.65099e+04   -7.06352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88674e+04   -5.68475e+06    1.13008e+06   -4.55467e+06    6.06254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.13289e+02    1.28223e+01    5.07928e-06


DD  step 41894999  vol min/aver 0.642  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       41895000    83790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19535e+04    6.11218e+04    4.01773e+04    3.47790e+03   -9.39000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91955e+04    3.39258e+05    9.14506e+05   -5.64476e+04   -7.05564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90363e+04   -5.68275e+06    1.13526e+06   -4.54749e+06    6.06375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11198e+02   -2.12819e+02   -3.41150e+01    5.07436e-06


DD  step 41899999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       41900000    83800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20640e+04    6.03499e+04    4.02062e+04    3.75230e+03   -9.34877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93623e+04    3.40039e+05    9.15234e+05   -5.64975e+04   -7.05925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92495e+04   -5.68484e+06    1.12947e+06   -4.55537e+06    6.06508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.13195e+02   -2.41313e+01    4.95390e-06


DD  step 41904999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       41905000    83810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20714e+04    6.08007e+04    4.01809e+04    3.61761e+03   -9.48904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93173e+04    3.39181e+05    9.12340e+05   -5.64688e+04   -7.05410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90049e+04   -5.68355e+06    1.13419e+06   -4.54936e+06    6.06625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.12979e+02   -5.69127e+01    5.06541e-06


DD  step 41909999  vol min/aver 0.644  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       41910000    83820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17974e+04    6.09399e+04    4.01242e+04    3.57802e+03   -9.44685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92929e+04    3.39356e+05    9.14698e+05   -5.65160e+04   -7.05724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93458e+04   -5.68406e+06    1.13134e+06   -4.55273e+06    6.06759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.13335e+02   -1.04628e+01    4.99544e-06


DD  step 41914999  vol min/aver 0.672  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       41915000    83830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16832e+04    6.03494e+04    4.02235e+04    3.76792e+03   -9.43823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94795e+04    3.40128e+05    9.16022e+05   -5.63693e+04   -7.05702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94197e+04   -5.68176e+06    1.12952e+06   -4.55224e+06    6.06888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.12230e+02   -5.19664e+00    4.94861e-06


DD  step 41919999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       41920000    83840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13669e+04    6.09169e+04    4.01449e+04    3.65392e+03   -9.60984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91125e+04    3.39222e+05    9.13861e+05   -5.65224e+04   -7.05814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90392e+04   -5.68696e+06    1.13545e+06   -4.55150e+06    6.07006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11251e+02   -2.13383e+02   -7.95523e+00    5.00488e-06


DD  step 41924999  vol min/aver 0.673  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       41925000    83850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21775e+04    6.11755e+04    4.02938e+04    3.75333e+03   -9.41692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93186e+04    3.39268e+05    9.14169e+05   -5.64660e+04   -7.05712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91942e+04   -5.68366e+06    1.13144e+06   -4.55222e+06    6.07140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.12957e+02   -6.41721e+00    5.08459e-06


DD  step 41929999  vol min/aver 0.670  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       41930000    83860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22649e+04    6.09154e+04    4.03363e+04    3.78484e+03   -9.41651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93107e+04    3.38827e+05    9.15426e+05   -5.64445e+04   -7.05481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92899e+04   -5.68052e+06    1.13220e+06   -4.54832e+06    6.07267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.12795e+02   -2.84297e+00    4.93516e-06


DD  step 41934999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.589
           Step           Time
       41935000    83870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20705e+04    6.06192e+04    4.05671e+04    3.78018e+03   -9.61989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92354e+04    3.38862e+05    9.16113e+05   -5.63948e+04   -7.05299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94772e+04   -5.67828e+06    1.12990e+06   -4.54838e+06    6.07389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.12421e+02   -2.15715e+01    4.97364e-06


DD  step 41939999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       41940000    83880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20850e+04    6.02248e+04    4.01195e+04    3.70831e+03   -9.39612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93086e+04    3.40329e+05    9.21771e+05   -5.65261e+04   -7.06635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90319e+04   -5.68569e+06    1.12986e+06   -4.55583e+06    6.07519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.13411e+02    7.45456e+01    4.99464e-06


DD  step 41944999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       41945000    83890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19282e+04    6.04901e+04    4.01654e+04    3.58582e+03   -9.43131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93536e+04    3.39603e+05    9.20531e+05   -5.64572e+04   -7.06123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92517e+04   -5.68221e+06    1.13050e+06   -4.55171e+06    6.07649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.12891e+02    3.76714e+01    4.95074e-06


DD  step 41949999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       41950000    83900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18639e+04    6.07103e+04    4.03183e+04    3.67551e+03   -9.60011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94537e+04    3.38999e+05    9.17105e+05   -5.64137e+04   -7.06330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93439e+04   -5.68784e+06    1.13166e+06   -4.55618e+06    6.07772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.12564e+02   -2.32574e+01    5.03612e-06


DD  step 41954999  vol min/aver 0.671  load imb.: force  3.8%  pme mesh/force 0.597
           Step           Time
       41955000    83910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16801e+04    6.06925e+04    4.00442e+04    3.59983e+03   -9.54141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92519e+04    3.39273e+05    9.18905e+05   -5.64740e+04   -7.06390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94423e+04   -5.68703e+06    1.13322e+06   -4.55381e+06    6.07899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.13018e+02   -6.87201e+00    4.96660e-06


DD  step 41959999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       41960000    83920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19078e+04    6.08048e+04    4.00156e+04    3.57699e+03   -9.51982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93389e+04    3.39930e+05    9.18201e+05   -5.64723e+04   -7.05885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92675e+04   -5.68180e+06    1.12730e+06   -4.55450e+06    6.08031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09017e+02   -2.13005e+02    4.36271e+01    5.01427e-06


DD  step 41964999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       41965000    83930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16949e+04    6.06427e+04    4.01282e+04    3.68718e+03   -9.56017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90848e+04    3.40296e+05    9.16671e+05   -5.64529e+04   -7.05739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91905e+04   -5.68201e+06    1.13286e+06   -4.54915e+06    6.08144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.12859e+02    2.40891e+01    5.03424e-06


DD  step 41969999  vol min/aver 0.665  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       41970000    83940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13487e+04    6.17576e+04    4.03195e+04    3.50482e+03   -9.50154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94835e+04    3.39468e+05    9.17904e+05   -5.65095e+04   -7.06485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92424e+04   -5.68783e+06    1.13102e+06   -4.55682e+06    6.08286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.13285e+02    3.80101e+01    5.08997e-06


DD  step 41974999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       41975000    83950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17976e+04    6.11028e+04    3.99148e+04    3.47922e+03   -9.31998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92364e+04    3.39779e+05    9.16407e+05   -5.65302e+04   -7.06174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93092e+04   -5.68657e+06    1.13096e+06   -4.55561e+06    6.08409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.13441e+02   -9.68881e+00    4.94238e-06

Writing checkpoint, step 41978750 at Mon Jan 16 12:49:29 2023



DD  step 41979999  vol min/aver 0.632  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       41980000    83960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16443e+04    6.05578e+04    4.02330e+04    3.54640e+03   -9.45372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93628e+04    3.39096e+05    9.12013e+05   -5.64307e+04   -7.04911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93107e+04   -5.67923e+06    1.13189e+06   -4.54734e+06    6.08523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.12692e+02   -2.75425e+01    4.99936e-06


DD  step 41984999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       41985000    83970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14059e+04    6.03425e+04    4.03887e+04    3.57109e+03   -9.36466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.97081e+04    3.39804e+05    9.14813e+05   -5.64856e+04   -7.06101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91997e+04   -5.68763e+06    1.12941e+06   -4.55822e+06    6.08659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.13105e+02   -2.34390e+00    4.97415e-06


DD  step 41989999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.588
           Step           Time
       41990000    83980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17591e+04    6.03452e+04    4.02537e+04    3.63998e+03   -9.41599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93318e+04    3.39416e+05    9.19058e+05   -5.65091e+04   -7.06250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92998e+04   -5.68533e+06    1.13194e+06   -4.55338e+06    6.08778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.13282e+02    3.93105e+01    4.97047e-06


DD  step 41994999  vol min/aver 0.656  load imb.: force  5.0%  pme mesh/force 0.586
           Step           Time
       41995000    83990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13961e+04    6.03758e+04    4.04832e+04    3.58550e+03   -9.34651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95359e+04    3.39318e+05    9.15140e+05   -5.64874e+04   -7.05833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92883e+04   -5.68504e+06    1.12723e+06   -4.55781e+06    6.08909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08998e+02   -2.13119e+02    7.38411e+00    4.99548e-06


DD  step 41999999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.593
           Step           Time
       42000000    84000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20633e+04    6.11333e+04    4.04328e+04    3.60172e+03   -9.57450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94568e+04    3.39860e+05    9.17204e+05   -5.64896e+04   -7.06048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95588e+04   -5.68323e+06    1.13315e+06   -4.55008e+06    6.09041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.13135e+02    4.50592e+00    5.01098e-06


DD  step 42004999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       42005000    84010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18488e+04    6.03544e+04    4.01239e+04    3.57777e+03   -9.56353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93419e+04    3.39514e+05    9.19116e+05   -5.64726e+04   -7.06713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90173e+04   -5.69027e+06    1.12898e+06   -4.56128e+06    6.09168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.13007e+02   -3.37147e+01    4.95308e-06


DD  step 42009999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       42010000    84020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19075e+04    6.11392e+04    4.05179e+04    3.47931e+03   -9.52846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93443e+04    3.38751e+05    9.19897e+05   -5.64757e+04   -7.06395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91789e+04   -5.68574e+06    1.13022e+06   -4.55552e+06    6.09296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.13031e+02    1.45842e+01    5.03833e-06


DD  step 42014999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       42015000    84030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22780e+04    6.00798e+04    4.02990e+04    3.53760e+03   -9.38746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95075e+04    3.39736e+05    9.19493e+05   -5.65196e+04   -7.06068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89144e+04   -5.68274e+06    1.13081e+06   -4.55194e+06    6.09414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.13361e+02    4.49840e+01    4.99544e-06


DD  step 42019999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       42020000    84040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18797e+04    6.01294e+04    4.07673e+04    3.71596e+03   -9.42693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93122e+04    3.39925e+05    9.14369e+05   -5.64514e+04   -7.05644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90523e+04   -5.68317e+06    1.12982e+06   -4.55335e+06    6.09538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.12848e+02   -1.15418e+01    4.99085e-06


DD  step 42024999  vol min/aver 0.653  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       42025000    84050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18104e+04    5.98437e+04    4.01352e+04    3.68533e+03   -9.43584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93924e+04    3.39900e+05    9.16934e+05   -5.65188e+04   -7.06175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90219e+04   -5.68698e+06    1.12887e+06   -4.55812e+06    6.09665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.13356e+02    1.08011e+01    4.90722e-06


DD  step 42029999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       42030000    84060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20052e+04    6.13098e+04    4.01746e+04    3.46481e+03   -9.38722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93624e+04    3.38330e+05    9.15006e+05   -5.64519e+04   -7.05520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91814e+04   -5.68221e+06    1.12929e+06   -4.55292e+06    6.09798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.12851e+02    6.96350e-01    4.92960e-06


DD  step 42034999  vol min/aver 0.686  load imb.: force  3.5%  pme mesh/force 0.594
           Step           Time
       42035000    84070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14748e+04    6.03020e+04    4.02364e+04    3.53211e+03   -9.32228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94169e+04    3.39568e+05    9.15459e+05   -5.63893e+04   -7.05892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94266e+04   -5.68522e+06    1.12728e+06   -4.55793e+06    6.09919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.12380e+02   -3.71585e+01    5.02013e-06


DD  step 42039999  vol min/aver 0.656  load imb.: force  3.8%  pme mesh/force 0.574
           Step           Time
       42040000    84080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16496e+04    6.08326e+04    4.02363e+04    3.56537e+03   -9.43187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93768e+04    3.39596e+05    9.21028e+05   -5.64835e+04   -7.06677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89991e+04   -5.68740e+06    1.13272e+06   -4.55468e+06    6.10045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.13090e+02    4.43437e+01    4.99388e-06


DD  step 42044999  vol min/aver 0.662  load imb.: force  3.7%  pme mesh/force 0.595
           Step           Time
       42045000    84090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17960e+04    6.07408e+04    4.03878e+04    3.65773e+03   -9.49493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92610e+04    3.38712e+05    9.18204e+05   -5.65176e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88472e+04   -5.68731e+06    1.12885e+06   -4.55846e+06    6.10178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.13346e+02    1.14244e+01    4.99167e-06


DD  step 42049999  vol min/aver 0.664  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       42050000    84100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11075e+04    6.03727e+04    4.02057e+04    3.63836e+03   -9.45037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93390e+04    3.40156e+05    9.21544e+05   -5.64255e+04   -7.06333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92682e+04   -5.68358e+06    1.13319e+06   -4.55039e+06    6.10293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.12652e+02    7.74328e+01    5.01112e-06


DD  step 42054999  vol min/aver 0.655  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       42055000    84110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18841e+04    5.98176e+04    3.99907e+04    3.54796e+03   -9.47528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93272e+04    3.40373e+05    9.15284e+05   -5.64995e+04   -7.05706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92652e+04   -5.68355e+06    1.12907e+06   -4.55447e+06    6.10424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.13210e+02    1.67917e+00    4.95967e-06


DD  step 42059999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       42060000    84120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16982e+04    6.06883e+04    4.03374e+04    3.54550e+03   -9.35614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93537e+04    3.39612e+05    9.13891e+05   -5.64280e+04   -7.05643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90602e+04   -5.68403e+06    1.13268e+06   -4.55135e+06    6.10552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.12672e+02   -1.61021e+01    4.96387e-06


DD  step 42064999  vol min/aver 0.654  load imb.: force  5.9%  pme mesh/force 0.609
           Step           Time
       42065000    84130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17188e+04    6.10957e+04    4.05125e+04    3.64555e+03   -9.43088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91998e+04    3.39598e+05    9.19273e+05   -5.64915e+04   -7.06457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89242e+04   -5.68652e+06    1.13167e+06   -4.55485e+06    6.10680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.13149e+02    1.27355e+01    5.04784e-06


DD  step 42069999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       42070000    84140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20636e+04    6.06050e+04    4.05653e+04    3.60900e+03   -9.48597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93136e+04    3.39252e+05    9.17863e+05   -5.63872e+04   -7.05811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94008e+04   -5.68131e+06    1.12813e+06   -4.55318e+06    6.10815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09244e+02   -2.12364e+02   -1.82165e+01    5.00066e-06


DD  step 42074999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       42075000    84150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20189e+04    6.00732e+04    4.02286e+04    3.55177e+03   -9.42981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93036e+04    3.40295e+05    9.23081e+05   -5.64816e+04   -7.06800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91132e+04   -5.68624e+06    1.13252e+06   -4.55372e+06    6.10929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.13075e+02    7.88002e+01    4.96702e-06


DD  step 42079999  vol min/aver 0.690  load imb.: force  4.7%  pme mesh/force 0.596
           Step           Time
       42080000    84160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23936e+04    6.10575e+04    4.02831e+04    3.64619e+03   -9.40446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91576e+04    3.39366e+05    9.17234e+05   -5.65521e+04   -7.06088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89520e+04   -5.68475e+06    1.13121e+06   -4.55353e+06    6.11063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.13607e+02   -6.05621e-01    5.05570e-06


DD  step 42084999  vol min/aver 0.692  load imb.: force  3.7%  pme mesh/force 0.600
           Step           Time
       42085000    84170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23153e+04    6.05509e+04    4.05419e+04    3.68865e+03   -9.40149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94920e+04    3.39474e+05    9.15682e+05   -5.64650e+04   -7.05893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87800e+04   -5.68427e+06    1.13090e+06   -4.55337e+06    6.11187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.12950e+02    6.17029e+00    5.04449e-06


DD  step 42089999  vol min/aver 0.663  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       42090000    84180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15647e+04    6.13941e+04    4.01983e+04    3.62360e+03   -9.40424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95037e+04    3.40837e+05    9.15929e+05   -5.65359e+04   -7.05715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87805e+04   -5.68126e+06    1.13468e+06   -4.54658e+06    6.11314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11039e+02   -2.13484e+02    6.91404e+01    5.03275e-06


DD  step 42094999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       42095000    84190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19200e+04    6.03543e+04    4.00719e+04    3.54826e+03   -9.35541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94343e+04    3.40365e+05    9.22793e+05   -5.64968e+04   -7.06956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89943e+04   -5.68793e+06    1.12974e+06   -4.55819e+06    6.11443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.13190e+02    6.76618e+01    5.02492e-06


DD  step 42099999  vol min/aver 0.714  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       42100000    84200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19258e+04    5.99885e+04    4.01153e+04    3.62111e+03   -9.52626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93545e+04    3.40257e+05    9.20285e+05   -5.64521e+04   -7.06622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92434e+04   -5.68740e+06    1.12882e+06   -4.55859e+06    6.11567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.12853e+02    3.46964e+01    5.02829e-06


DD  step 42104999  vol min/aver 0.676  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       42105000    84210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19185e+04    6.01354e+04    4.00728e+04    3.61460e+03   -9.40908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92976e+04    3.40466e+05    9.12854e+05   -5.65364e+04   -7.05413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92162e+04   -5.68250e+06    1.13010e+06   -4.55240e+06    6.11688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.13488e+02   -3.68135e+01    5.01524e-06


DD  step 42109999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       42110000    84220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19612e+04    6.04908e+04    4.01357e+04    3.46002e+03   -9.49896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92695e+04    3.40889e+05    9.10929e+05   -5.64436e+04   -7.05038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94752e+04   -5.67971e+06    1.13122e+06   -4.54849e+06    6.11822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.12789e+02   -5.39231e+01    4.98617e-06


DD  step 42114999  vol min/aver 0.704  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       42115000    84230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19051e+04    6.12228e+04    4.03930e+04    3.53807e+03   -9.19524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92474e+04    3.40158e+05    9.17953e+05   -5.64435e+04   -7.06077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92689e+04   -5.68272e+06    1.13177e+06   -4.55096e+06    6.11950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.12788e+02    2.20854e+01    5.07329e-06


DD  step 42119999  vol min/aver 0.701  load imb.: force  5.4%  pme mesh/force 0.619
           Step           Time
       42120000    84240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18427e+04    6.02993e+04    4.04615e+04    3.70329e+03   -9.55986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93715e+04    3.39930e+05    9.15616e+05   -5.64714e+04   -7.06095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92453e+04   -5.68651e+06    1.13028e+06   -4.55623e+06    6.12075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.12998e+02   -1.58373e+01    5.01254e-06


DD  step 42124999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       42125000    84250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15533e+04    6.09670e+04    4.04988e+04    3.71039e+03   -9.45567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93688e+04    3.40212e+05    9.21129e+05   -5.66196e+04   -7.06975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92718e+04   -5.68911e+06    1.13001e+06   -4.55910e+06    6.12208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.14117e+02    8.94027e+01    5.05318e-06


DD  step 42129999  vol min/aver 0.684  load imb.: force  5.0%  pme mesh/force 0.670
           Step           Time
       42130000    84260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16959e+04    6.09227e+04    3.98864e+04    3.62571e+03   -9.39765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93511e+04    3.39591e+05    9.22278e+05   -5.64722e+04   -7.06763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91819e+04   -5.68697e+06    1.13115e+06   -4.55582e+06    6.12337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.13004e+02    5.31790e+01    5.07484e-06


DD  step 42134999  vol min/aver 0.700  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       42135000    84270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20895e+04    6.06436e+04    4.03947e+04    3.61443e+03   -9.50797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92621e+04    3.39390e+05    9.15310e+05   -5.64565e+04   -7.05594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91926e+04   -5.68201e+06    1.12664e+06   -4.55538e+06    6.12465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08834e+02   -2.12886e+02   -1.70399e+01    5.01840e-06


DD  step 42139999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       42140000    84280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18886e+04    6.07069e+04    4.03414e+04    3.77054e+03   -9.44924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94080e+04    3.40176e+05    9.16442e+05   -5.65394e+04   -7.06064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91668e+04   -5.68472e+06    1.13181e+06   -4.55292e+06    6.12596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.13511e+02    4.15456e+01    5.01874e-06


DD  step 42144999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       42145000    84290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20904e+04    6.06386e+04    4.01780e+04    3.69978e+03   -9.37111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93926e+04    3.40265e+05    9.17154e+05   -5.65386e+04   -7.05929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93224e+04   -5.68246e+06    1.13124e+06   -4.55122e+06    6.12724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.13505e+02    2.24949e+01    5.01663e-06


DD  step 42149999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       42150000    84300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17386e+04    6.11577e+04    4.02074e+04    3.62216e+03   -9.45749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93377e+04    3.40556e+05    9.14321e+05   -5.65222e+04   -7.05638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89870e+04   -5.68243e+06    1.12846e+06   -4.55397e+06    6.12847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.13381e+02   -2.87094e+01    5.03152e-06

Writing checkpoint, step 42154750 at Mon Jan 16 13:04:29 2023



DD  step 42154999  vol min/aver 0.692  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       42155000    84310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19710e+04    6.04016e+04    4.02498e+04    3.68838e+03   -9.43548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91803e+04    3.40336e+05    9.17969e+05   -5.64954e+04   -7.06476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93418e+04   -5.68755e+06    1.13069e+06   -4.55685e+06    6.12969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.13179e+02   -2.23787e+01    5.01726e-06


DD  step 42159999  vol min/aver 0.708  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       42160000    84320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18375e+04    6.01215e+04    3.99339e+04    3.50020e+03   -9.53891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92533e+04    3.40316e+05    9.18498e+05   -5.65136e+04   -7.06413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91039e+04   -5.68762e+06    1.12710e+06   -4.56052e+06    6.13104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08960e+02   -2.13317e+02    1.39009e+01    4.91542e-06


DD  step 42164999  vol min/aver 0.705  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       42165000    84330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16773e+04    6.07886e+04    4.04183e+04    3.59917e+03   -9.65595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93747e+04    3.40584e+05    9.17191e+05   -5.64681e+04   -7.06237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90175e+04   -5.68584e+06    1.13208e+06   -4.55377e+06    6.13225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.12973e+02    7.03961e+00    4.99753e-06


DD  step 42169999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       42170000    84340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19898e+04    6.05057e+04    4.02820e+04    3.58247e+03   -9.47148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93666e+04    3.40081e+05    9.15578e+05   -5.64228e+04   -7.05714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93897e+04   -5.68226e+06    1.13089e+06   -4.55137e+06    6.13354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.12632e+02   -5.40392e+00    4.97116e-06


DD  step 42174999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       42175000    84350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18472e+04    6.06696e+04    4.04587e+04    3.55480e+03   -9.47406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90313e+04    3.40395e+05    9.15844e+05   -5.64031e+04   -7.05899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93945e+04   -5.68367e+06    1.13065e+06   -4.55302e+06    6.13480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.12484e+02   -2.81311e+01    5.02895e-06


DD  step 42179999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       42180000    84360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19033e+04    6.09411e+04    4.00620e+04    3.63325e+03   -9.51025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93131e+04    3.40135e+05    9.19790e+05   -5.64492e+04   -7.06343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89654e+04   -5.68465e+06    1.13168e+06   -4.55296e+06    6.13606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.12831e+02    3.84419e+01    5.03385e-06


DD  step 42184999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       42185000    84370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15991e+04    6.08245e+04    4.00639e+04    3.51596e+03   -9.41601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94098e+04    3.40472e+05    9.18901e+05   -5.65311e+04   -7.06577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88866e+04   -5.68805e+06    1.12870e+06   -4.55935e+06    6.13734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.13448e+02    3.23827e+01    4.96145e-06


DD  step 42189999  vol min/aver 0.721  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       42190000    84380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18949e+04    6.11896e+04    4.02977e+04    3.50566e+03   -9.53505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93898e+04    3.39957e+05    9.17459e+05   -5.64995e+04   -7.06114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91930e+04   -5.68429e+06    1.13398e+06   -4.55031e+06    6.13864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.13210e+02    4.29386e+01    5.03846e-06


DD  step 42194999  vol min/aver 0.708  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       42195000    84390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22846e+04    6.03552e+04    4.05020e+04    3.68080e+03   -9.61494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92213e+04    3.40280e+05    9.14097e+05   -5.64113e+04   -7.05487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93701e+04   -5.68110e+06    1.13157e+06   -4.54953e+06    6.13982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.12546e+02   -5.49251e+01    5.11552e-06


DD  step 42199999  vol min/aver 0.716  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       42200000    84400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19704e+04    6.11367e+04    4.03830e+04    3.61366e+03   -9.43979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92830e+04    3.39920e+05    9.17596e+05   -5.64248e+04   -7.06057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95317e+04   -5.68300e+06    1.13081e+06   -4.55219e+06    6.14108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.12647e+02    1.30717e+01    4.99439e-06


DD  step 42204999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       42205000    84410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22351e+04    5.98167e+04    4.03070e+04    3.55982e+03   -9.54592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92118e+04    3.41142e+05    9.15481e+05   -5.64989e+04   -7.06508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94564e+04   -5.68992e+06    1.13123e+06   -4.55869e+06    6.14234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.13206e+02   -3.56555e+01    5.07890e-06


DD  step 42209999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.583
           Step           Time
       42210000    84420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17945e+04    6.03565e+04    3.98256e+04    3.47186e+03   -9.33542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91726e+04    3.40420e+05    9.18480e+05   -5.63687e+04   -7.06563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91082e+04   -5.68871e+06    1.12927e+06   -4.55944e+06    6.14359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.12225e+02   -4.22260e+01    5.03543e-06


DD  step 42214999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       42215000    84430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20941e+04    6.08437e+04    4.03835e+04    3.65372e+03   -9.35241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93657e+04    3.39826e+05    9.16688e+05   -5.65454e+04   -7.05746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91936e+04   -5.68131e+06    1.13367e+06   -4.54764e+06    6.14493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.13556e+02    3.64403e+01    5.03355e-06


DD  step 42219999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       42220000    84440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20802e+04    6.09897e+04    4.04882e+04    3.55328e+03   -9.53780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93301e+04    3.39445e+05    9.18511e+05   -5.64798e+04   -7.06277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94215e+04   -5.68497e+06    1.13205e+06   -4.55292e+06    6.14616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.13061e+02    3.55082e+01    5.11927e-06


DD  step 42224999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       42225000    84450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21643e+04    6.00460e+04    4.04013e+04    3.54436e+03   -9.38384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91383e+04    3.40105e+05    9.14037e+05   -5.64072e+04   -7.05234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93776e+04   -5.67932e+06    1.13050e+06   -4.54882e+06    6.14733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.12515e+02   -4.63243e+01    5.08867e-06


DD  step 42229999  vol min/aver 0.701  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       42230000    84460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23670e+04    6.03915e+04    4.04204e+04    3.44260e+03   -9.46598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94360e+04    3.39040e+05    9.19528e+05   -5.65344e+04   -7.06179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89695e+04   -5.68419e+06    1.13433e+06   -4.54986e+06    6.14869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10944e+02   -2.13473e+02    6.86275e+01    4.94218e-06


DD  step 42234999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       42235000    84470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19328e+04    6.06140e+04    4.01715e+04    3.77022e+03   -9.45433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90294e+04    3.39326e+05    9.18037e+05   -5.64494e+04   -7.06002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94323e+04   -5.68361e+06    1.13069e+06   -4.55292e+06    6.14997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.12832e+02   -6.29735e+00    5.05221e-06


DD  step 42239999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       42240000    84480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19391e+04    6.11029e+04    4.03143e+04    3.69166e+03   -9.48803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93949e+04    3.38968e+05    9.14395e+05   -5.64489e+04   -7.05407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94099e+04   -5.68079e+06    1.13152e+06   -4.54928e+06    6.15123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.12829e+02   -5.25449e+00    4.99062e-06


DD  step 42244999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       42245000    84490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21706e+04    6.12273e+04    4.04067e+04    3.68836e+03   -9.48601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93947e+04    3.38140e+05    9.20662e+05   -5.64826e+04   -7.06583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93485e+04   -5.68676e+06    1.13482e+06   -4.55194e+06    6.15255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11078e+02   -2.13083e+02    7.03691e+01    5.12405e-06


DD  step 42249999  vol min/aver 0.716  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
       42250000    84500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15866e+04    6.10356e+04    4.02301e+04    3.45013e+03   -9.40610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94334e+04    3.39368e+05    9.15503e+05   -5.65076e+04   -7.05722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91470e+04   -5.68338e+06    1.13068e+06   -4.55270e+06    6.15383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.13271e+02   -9.02011e+00    4.98311e-06


DD  step 42254999  vol min/aver 0.714  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       42255000    84510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18065e+04    6.04066e+04    4.03521e+04    3.70564e+03   -9.46969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92355e+04    3.39394e+05    9.18471e+05   -5.64243e+04   -7.05908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91658e+04   -5.68244e+06    1.13259e+06   -4.54984e+06    6.15502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.12643e+02    5.51724e+00    5.08622e-06


DD  step 42259999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       42260000    84520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22084e+04    6.07401e+04    4.03464e+04    3.69514e+03   -9.46474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91139e+04    3.39410e+05    9.14814e+05   -5.64951e+04   -7.05518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92497e+04   -5.68156e+06    1.13174e+06   -4.54982e+06    6.15635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.13177e+02   -4.93781e+01    5.07232e-06


DD  step 42264999  vol min/aver 0.720  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       42265000    84530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17156e+04    6.16583e+04    4.01367e+04    3.42281e+03   -9.37335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93773e+04    3.39430e+05    9.14063e+05   -5.64108e+04   -7.05757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91876e+04   -5.68436e+06    1.13077e+06   -4.55359e+06    6.15766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.12542e+02   -5.94637e+01    5.01063e-06


DD  step 42269999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       42270000    84540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15210e+04    6.03895e+04    4.02538e+04    3.55063e+03   -9.63678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93781e+04    3.40357e+05    9.16187e+05   -5.63835e+04   -7.05842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90559e+04   -5.68375e+06    1.13122e+06   -4.55253e+06    6.15879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.12337e+02   -4.11407e-01    4.97044e-06


DD  step 42274999  vol min/aver 0.683  load imb.: force  5.4%  pme mesh/force 0.605
           Step           Time
       42275000    84550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19946e+04    6.08916e+04    3.99102e+04    3.60194e+03   -9.56057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93783e+04    3.39220e+05    9.19725e+05   -5.64513e+04   -7.06172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95962e+04   -5.68342e+06    1.12906e+06   -4.55436e+06    6.16020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.12847e+02    4.97075e+01    5.02539e-06


DD  step 42279999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       42280000    84560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24162e+04    6.08149e+04    4.00770e+04    3.64288e+03   -9.40628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93730e+04    3.39591e+05    9.14170e+05   -5.64721e+04   -7.05703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92729e+04   -5.68355e+06    1.13239e+06   -4.55116e+06    6.16150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.13004e+02   -4.52458e+01    5.03888e-06


DD  step 42284999  vol min/aver 0.717  load imb.: force  3.3%  pme mesh/force 0.580
           Step           Time
       42285000    84570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21873e+04    6.08638e+04    3.99678e+04    3.84782e+03   -9.29713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91433e+04    3.39329e+05    9.20806e+05   -5.64212e+04   -7.06075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92106e+04   -5.68112e+06    1.13349e+06   -4.54763e+06    6.16267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.12620e+02    6.47667e+01    5.09951e-06


DD  step 42289999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       42290000    84580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19333e+04    6.05513e+04    4.01649e+04    3.69330e+03   -9.42988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92242e+04    3.39467e+05    9.13692e+05   -5.64905e+04   -7.05775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91834e+04   -5.68576e+06    1.12591e+06   -4.55985e+06    6.16403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08634e+02   -2.13142e+02   -6.60774e+01    5.01237e-06


DD  step 42294999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       42295000    84590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20016e+04    6.08166e+04    4.00857e+04    3.76289e+03   -9.44684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96819e+04    3.39659e+05    9.12303e+05   -5.64468e+04   -7.05064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97384e+04   -5.67849e+06    1.13493e+06   -4.54356e+06    6.16521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11106e+02   -2.12813e+02   -8.02467e+00    5.08185e-06


DD  step 42299999  vol min/aver 0.683  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       42300000    84600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22336e+04    6.04419e+04    3.99612e+04    3.50552e+03   -9.34863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92011e+04    3.38962e+05    9.17527e+05   -5.64521e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92831e+04   -5.68715e+06    1.13010e+06   -4.55705e+06    6.16648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09784e+02   -2.12853e+02   -3.02813e+01    5.05829e-06


DD  step 42304999  vol min/aver 0.698  load imb.: force  3.5%  pme mesh/force 0.603
           Step           Time
       42305000    84610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20903e+04    6.13061e+04    3.99473e+04    3.80152e+03   -9.42089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93284e+04    3.38728e+05    9.20309e+05   -5.64772e+04   -7.06628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89818e+04   -5.68768e+06    1.13246e+06   -4.55523e+06    6.16782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.13042e+02    4.97871e+01    5.02082e-06


DD  step 42309999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       42310000    84620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14345e+04    6.07667e+04    4.02506e+04    3.61035e+03   -9.28942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93628e+04    3.39357e+05    9.13670e+05   -5.64226e+04   -7.05561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93098e+04   -5.68356e+06    1.13004e+06   -4.55352e+06    6.16898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.12630e+02   -4.69819e+01    5.13367e-06


DD  step 42314999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       42315000    84630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21627e+04    6.08964e+04    4.00277e+04    3.56562e+03   -9.37546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91341e+04    3.38979e+05    9.15732e+05   -5.64376e+04   -7.05794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91578e+04   -5.68409e+06    1.13219e+06   -4.55190e+06    6.17035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.12744e+02   -2.21515e+01    5.01634e-06


DD  step 42319999  vol min/aver 0.699  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       42320000    84640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23392e+04    6.03446e+04    4.01822e+04    3.65199e+03   -9.28005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93392e+04    3.39103e+05    9.14307e+05   -5.64762e+04   -7.05333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91753e+04   -5.68065e+06    1.13296e+06   -4.54769e+06    6.17155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10567e+02   -2.13034e+02   -2.08861e+01    5.19125e-06


DD  step 42324999  vol min/aver 0.724  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       42325000    84650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14895e+04    6.05710e+04    4.03138e+04    3.68795e+03   -9.25522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95310e+04    3.40009e+05    9.18587e+05   -5.63879e+04   -7.05769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93086e+04   -5.67984e+06    1.12912e+06   -4.55072e+06    6.17284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09515e+02   -2.12370e+02    3.56076e+01    5.05631e-06


DD  step 42329999  vol min/aver 0.699  load imb.: force  5.7%  pme mesh/force 0.608
           Step           Time
       42330000    84660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17774e+04    6.09399e+04    4.04970e+04    3.53417e+03   -9.48103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94657e+04    3.39385e+05    9.16743e+05   -5.64900e+04   -7.05900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91198e+04   -5.68350e+06    1.13209e+06   -4.55141e+06    6.17407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.13139e+02    1.41124e+01    5.08363e-06

Writing checkpoint, step 42331400 at Mon Jan 16 13:19:29 2023



DD  step 42334999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       42335000    84670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19490e+04    5.99745e+04    4.00929e+04    3.58507e+03   -9.33883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93779e+04    3.39709e+05    9.18088e+05   -5.64522e+04   -7.06326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95446e+04   -5.68673e+06    1.13343e+06   -4.55330e+06    6.17528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.12854e+02    1.87136e+01    5.02384e-06


DD  step 42339999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       42340000    84680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20357e+04    6.04728e+04    4.01779e+04    3.57547e+03   -9.38401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95592e+04    3.39234e+05    9.18452e+05   -5.64264e+04   -7.05858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90936e+04   -5.68179e+06    1.13117e+06   -4.55062e+06    6.17664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.12660e+02    2.09637e+01    4.97236e-06


DD  step 42344999  vol min/aver 0.710  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       42345000    84690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15366e+04    6.02167e+04    4.03850e+04    3.58707e+03   -9.47216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92836e+04    3.39705e+05    9.12322e+05   -5.65000e+04   -7.05549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89381e+04   -5.68549e+06    1.12913e+06   -4.55636e+06    6.17781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.13214e+02   -6.86380e+01    4.97593e-06


DD  step 42349999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.594
           Step           Time
       42350000    84700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21419e+04    6.08113e+04    4.04361e+04    3.65892e+03   -9.34096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92065e+04    3.39910e+05    9.17232e+05   -5.64530e+04   -7.05619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95414e+04   -5.67904e+06    1.12846e+06   -4.55058e+06    6.17921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.12859e+02    3.73111e+01    4.96602e-06


DD  step 42354999  vol min/aver 0.711  load imb.: force  3.8%  pme mesh/force 0.597
           Step           Time
       42355000    84710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17268e+04    6.12326e+04    4.01762e+04    3.50883e+03   -9.32798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93811e+04    3.39533e+05    9.12104e+05   -5.64530e+04   -7.05049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90799e+04   -5.67953e+06    1.13468e+06   -4.54485e+06    6.18037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11039e+02   -2.12859e+02   -4.13293e+01    5.06640e-06


DD  step 42359999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       42360000    84720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17477e+04    6.08365e+04    4.00464e+04    3.51244e+03   -9.35528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94068e+04    3.39497e+05    9.09369e+05   -5.65194e+04   -7.05287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92377e+04   -5.68509e+06    1.13235e+06   -4.55274e+06    6.18167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.13360e+02   -8.19966e+01    5.02921e-06


DD  step 42364999  vol min/aver 0.718  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       42365000    84730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21967e+04    5.99064e+04    4.01463e+04    3.66339e+03   -9.37719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91637e+04    3.39406e+05    9.15618e+05   -5.64836e+04   -7.05816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92832e+04   -5.68464e+06    1.13005e+06   -4.55459e+06    6.18297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.13090e+02   -2.10769e+01    5.02088e-06


DD  step 42369999  vol min/aver 0.720  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       42370000    84740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16229e+04    6.08259e+04    4.01920e+04    3.65190e+03   -9.36654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91387e+04    3.39976e+05    9.18173e+05   -5.64942e+04   -7.06170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94866e+04   -5.68450e+06    1.13186e+06   -4.55263e+06    6.18415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.13170e+02   -3.67020e-01    5.03495e-06


DD  step 42374999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       42375000    84750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21382e+04    6.03277e+04    4.00196e+04    3.68007e+03   -9.38600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92473e+04    3.39025e+05    9.12304e+05   -5.64272e+04   -7.05044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.98063e+04   -5.67971e+06    1.13152e+06   -4.54819e+06    6.18539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.12665e+02   -6.83824e+01    4.97781e-06


DD  step 42379999  vol min/aver 0.692  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       42380000    84760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16597e+04    6.13324e+04    4.01597e+04    3.68389e+03   -9.58321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93523e+04    3.39352e+05    9.18927e+05   -5.63885e+04   -7.06045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95443e+04   -5.68242e+06    1.12988e+06   -4.55253e+06    6.18675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.12374e+02    4.97065e+01    4.99169e-06


DD  step 42384999  vol min/aver 0.703  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       42385000    84770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18037e+04    6.05201e+04    4.02306e+04    3.75748e+03   -9.26964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94899e+04    3.39717e+05    9.17922e+05   -5.64821e+04   -7.06403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89533e+04   -5.68739e+06    1.13026e+06   -4.55713e+06    6.18801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.13079e+02    1.22001e+01    5.04217e-06


DD  step 42389999  vol min/aver 0.725  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       42390000    84780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17580e+04    6.10789e+04    4.01590e+04    3.65932e+03   -9.44315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93858e+04    3.39374e+05    9.13628e+05   -5.64983e+04   -7.05815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93201e+04   -5.68573e+06    1.13347e+06   -4.55226e+06    6.18930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.13201e+02   -3.68677e+01    5.03290e-06


DD  step 42394999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       42395000    84790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20894e+04    6.09803e+04    4.04040e+04    3.70617e+03   -9.31956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92079e+04    3.38611e+05    9.08898e+05   -5.64057e+04   -7.04768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94443e+04   -5.68006e+06    1.13064e+06   -4.54942e+06    6.19064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.12504e+02   -1.28805e+02    4.95415e-06


DD  step 42399999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.572
           Step           Time
       42400000    84800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19868e+04    6.07604e+04    4.00216e+04    3.60377e+03   -9.33635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93681e+04    3.39002e+05    9.18896e+05   -5.64789e+04   -7.06597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91391e+04   -5.68901e+06    1.12964e+06   -4.55936e+06    6.19195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.13055e+02    8.60988e+00    5.06132e-06


DD  step 42404999  vol min/aver 0.711  load imb.: force  3.0%  pme mesh/force 0.587
           Step           Time
       42405000    84810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22226e+04    6.08454e+04    4.00702e+04    3.62147e+03   -9.33244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91500e+04    3.38714e+05    9.15417e+05   -5.64396e+04   -7.05662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91507e+04   -5.68320e+06    1.12911e+06   -4.55408e+06    6.19318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.12759e+02   -3.53683e+01    5.04727e-06


DD  step 42409999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       42410000    84820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22380e+04    6.07562e+04    4.03837e+04    3.57511e+03   -9.42164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94665e+04    3.39793e+05    9.17531e+05   -5.65148e+04   -7.05896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94896e+04   -5.68167e+06    1.12976e+06   -4.55190e+06    6.19450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.13325e+02    3.17311e+01    5.01788e-06


DD  step 42414999  vol min/aver 0.706  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       42415000    84830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19333e+04    6.05313e+04    4.00560e+04    3.58062e+03   -9.50483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94648e+04    3.40287e+05    9.15494e+05   -5.64531e+04   -7.05894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90480e+04   -5.68450e+06    1.13182e+06   -4.55269e+06    6.19569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.12860e+02    1.02020e-01    5.03498e-06


DD  step 42419999  vol min/aver 0.731  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       42420000    84840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17446e+04    6.08335e+04    4.01546e+04    3.69633e+03   -9.45059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92983e+04    3.39374e+05    9.13645e+05   -5.63763e+04   -7.05520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89487e+04   -5.68333e+06    1.13036e+06   -4.55298e+06    6.19693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.12282e+02   -6.39282e+01    4.99880e-06


DD  step 42424999  vol min/aver 0.716  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       42425000    84850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19015e+04    6.06104e+04    4.02224e+04    3.53236e+03   -9.53352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91393e+04    3.38858e+05    9.13563e+05   -5.65311e+04   -7.05485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92424e+04   -5.68384e+06    1.13102e+06   -4.55282e+06    6.19820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.13448e+02   -2.24986e+01    4.96637e-06


DD  step 42429999  vol min/aver 0.727  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       42430000    84860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22322e+04    6.15046e+04    4.01745e+04    3.71216e+03   -9.40540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92296e+04    3.39035e+05    9.12989e+05   -5.64919e+04   -7.05321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90919e+04   -5.68114e+06    1.13223e+06   -4.54890e+06    6.19956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.13153e+02   -2.64299e+01    5.00574e-06


DD  step 42434999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       42435000    84870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21549e+04    6.11128e+04    4.01228e+04    3.57520e+03   -9.46393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93698e+04    3.39323e+05    9.14426e+05   -5.64357e+04   -7.05447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94012e+04   -5.68088e+06    1.12993e+06   -4.55095e+06    6.20072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.12729e+02   -3.73218e+01    5.02505e-06


DD  step 42439999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       42440000    84880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19676e+04    6.08499e+04    4.01387e+04    3.55554e+03   -9.38237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93889e+04    3.39183e+05    9.16063e+05   -5.64083e+04   -7.06015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89314e+04   -5.68586e+06    1.13022e+06   -4.55565e+06    6.20200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.12523e+02   -2.69214e+01    5.00405e-06


DD  step 42444999  vol min/aver 0.691  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       42445000    84890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25379e+04    6.10150e+04    4.01072e+04    3.55338e+03   -9.41273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94447e+04    3.39368e+05    9.17968e+05   -5.65135e+04   -7.05851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90969e+04   -5.68134e+06    1.13123e+06   -4.55011e+06    6.20325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.13315e+02    1.67487e+01    5.11229e-06


DD  step 42449999  vol min/aver 0.698  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       42450000    84900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16330e+04    6.08324e+04    4.01378e+04    3.62434e+03   -9.52814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94564e+04    3.39382e+05    9.20887e+05   -5.64588e+04   -7.06549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96014e+04   -5.68592e+06    1.13217e+06   -4.55374e+06    6.20454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.12903e+02    5.30767e+01    4.99186e-06


DD  step 42454999  vol min/aver 0.716  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       42455000    84910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16073e+04    6.15467e+04    4.04129e+04    3.77711e+03   -9.42487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92303e+04    3.38362e+05    9.11499e+05   -5.64277e+04   -7.05276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92603e+04   -5.68292e+06    1.12841e+06   -4.55451e+06    6.20583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.12669e+02   -7.82496e+01    4.96100e-06


DD  step 42459999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       42460000    84920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21069e+04    6.04488e+04    4.01001e+04    3.66225e+03   -9.35201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94878e+04    3.40095e+05    9.15699e+05   -5.64050e+04   -7.05709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90953e+04   -5.68216e+06    1.13286e+06   -4.54930e+06    6.20711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.12498e+02   -7.63562e+00    5.00251e-06


DD  step 42464999  vol min/aver 0.713  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       42465000    84930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16521e+04    6.07156e+04    4.01273e+04    3.60579e+03   -9.50486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94326e+04    3.40434e+05    9.16647e+05   -5.64419e+04   -7.06098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90730e+04   -5.68524e+06    1.13201e+06   -4.55322e+06    6.20838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.12776e+02    1.51051e+01    5.06886e-06


DD  step 42469999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       42470000    84940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17222e+04    6.05156e+04    4.03085e+04    3.65241e+03   -9.51933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93509e+04    3.39310e+05    9.21495e+05   -5.65059e+04   -7.06484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93756e+04   -5.68513e+06    1.12990e+06   -4.55523e+06    6.20965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.13258e+02    6.66055e+01    4.98393e-06


DD  step 42474999  vol min/aver 0.704  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       42475000    84950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21951e+04    6.05639e+04    4.02498e+04    3.71151e+03   -9.26465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95086e+04    3.39204e+05    9.14370e+05   -5.64731e+04   -7.05376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92860e+04   -5.68041e+06    1.13004e+06   -4.55037e+06    6.21099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.13011e+02   -5.14917e+00    5.04474e-06


DD  step 42479999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.599
           Step           Time
       42480000    84960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18612e+04    6.06511e+04    4.04929e+04    3.58829e+03   -9.56023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93414e+04    3.39399e+05    9.16122e+05   -5.63878e+04   -7.05819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93413e+04   -5.68334e+06    1.13556e+06   -4.54778e+06    6.21219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11281e+02   -2.12368e+02   -3.56276e+01    5.05431e-06


DD  step 42484999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       42485000    84970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19773e+04    6.09320e+04    4.06266e+04    3.59206e+03   -9.54114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92335e+04    3.39514e+05    9.15369e+05   -5.64218e+04   -7.05883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91611e+04   -5.68438e+06    1.13234e+06   -4.55204e+06    6.21344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.12624e+02   -2.86616e+01    4.98937e-06


DD  step 42489999  vol min/aver 0.703  load imb.: force  9.7%  pme mesh/force 0.589
           Step           Time
       42490000    84980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23363e+04    6.10174e+04    4.00769e+04    3.60034e+03   -9.29410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91196e+04    3.39726e+05    9.18380e+05   -5.64543e+04   -7.06245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89840e+04   -5.68496e+06    1.12950e+06   -4.55546e+06    6.21481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.12869e+02    7.69221e+00    5.00365e-06


DD  step 42494999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       42495000    84990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18492e+04    6.02226e+04    3.99068e+04    3.47300e+03   -9.57134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93328e+04    3.39392e+05    9.14715e+05   -5.65117e+04   -7.06030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93406e+04   -5.68815e+06    1.12653e+06   -4.56162e+06    6.21598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08804e+02   -2.13302e+02   -8.90254e+00    5.04991e-06


DD  step 42499999  vol min/aver 0.722  load imb.: force  2.5%  pme mesh/force 0.590
           Step           Time
       42500000    85000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14872e+04    6.04556e+04    4.00734e+04    3.53057e+03   -9.35937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95717e+04    3.40002e+05    9.11336e+05   -5.63905e+04   -7.05395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92594e+04   -5.68399e+06    1.12616e+06   -4.55782e+06    6.21726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08704e+02   -2.12389e+02   -8.16813e+01    4.96002e-06


DD  step 42504999  vol min/aver 0.708  load imb.: force  2.3%  pme mesh/force 0.572
           Step           Time
       42505000    85010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18637e+04    6.06853e+04    4.03915e+04    3.70121e+03   -9.51384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92617e+04    3.39705e+05    9.12791e+05   -5.64062e+04   -7.05444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92796e+04   -5.68269e+06    1.13123e+06   -4.55146e+06    6.21853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.12507e+02   -6.39443e+01    4.94066e-06

Writing checkpoint, step 42508000 at Mon Jan 16 13:34:29 2023



DD  step 42509999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       42510000    85020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16141e+04    6.05118e+04    4.03376e+04    3.70249e+03   -9.22474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93875e+04    3.39940e+05    9.19225e+05   -5.64420e+04   -7.05722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92503e+04   -5.67892e+06    1.13252e+06   -4.54640e+06    6.21971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.12777e+02    4.59282e+01    5.03295e-06


DD  step 42514999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       42515000    85030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15736e+04    6.05953e+04    4.05151e+04    3.55510e+03   -9.55743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94032e+04    3.40772e+05    9.17660e+05   -5.65299e+04   -7.06647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91901e+04   -5.68929e+06    1.13106e+06   -4.55823e+06    6.22100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.13439e+02    2.28951e+01    5.02563e-06


DD  step 42519999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       42520000    85040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20271e+04    6.06566e+04    4.05583e+04    3.72399e+03   -9.53002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93679e+04    3.40333e+05    9.15717e+05   -5.64197e+04   -7.05474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93601e+04   -5.67894e+06    1.12965e+06   -4.54929e+06    6.22227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.12609e+02   -8.55913e+00    5.03974e-06


DD  step 42524999  vol min/aver 0.706  load imb.: force  3.2%  pme mesh/force 0.597
           Step           Time
       42525000    85050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24716e+04    6.07339e+04    4.05344e+04    3.62108e+03   -9.36313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93958e+04    3.38965e+05    9.18061e+05   -5.65234e+04   -7.06338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90207e+04   -5.68647e+06    1.13293e+06   -4.55354e+06    6.22357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.13390e+02    2.09550e+01    4.91341e-06


DD  step 42529999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       42530000    85060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19786e+04    6.08087e+04    3.97921e+04    3.58669e+03   -9.54244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94647e+04    3.39430e+05    9.16341e+05   -5.64742e+04   -7.06246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90040e+04   -5.68807e+06    1.12953e+06   -4.55854e+06    6.22481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09628e+02   -2.13019e+02   -5.07088e+00    5.00037e-06


DD  step 42534999  vol min/aver 0.716  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       42535000    85070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20172e+04    6.04232e+04    3.97521e+04    3.59062e+03   -9.47319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94212e+04    3.39253e+05    9.16255e+05   -5.64782e+04   -7.06172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93434e+04   -5.68761e+06    1.13061e+06   -4.55700e+06    6.22606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.13050e+02   -1.17442e+01    4.95806e-06


DD  step 42539999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       42540000    85080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21768e+04    6.07762e+04    4.03842e+04    3.58772e+03   -9.50630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92948e+04    3.39679e+05    9.19470e+05   -5.64686e+04   -7.06170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91441e+04   -5.68316e+06    1.13410e+06   -4.54906e+06    6.22733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.12977e+02    1.66978e+01    5.04146e-06


DD  step 42544999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       42545000    85090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20103e+04    6.07090e+04    4.02052e+04    3.73690e+03   -9.47780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93196e+04    3.40335e+05    9.11798e+05   -5.65131e+04   -7.05232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87882e+04   -5.68141e+06    1.13244e+06   -4.54897e+06    6.22857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.13313e+02   -1.79085e+01    4.97576e-06


DD  step 42549999  vol min/aver 0.726  load imb.: force  4.0%  pme mesh/force 0.586
           Step           Time
       42550000    85100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17519e+04    6.04312e+04    4.01391e+04    3.53587e+03   -9.48371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93868e+04    3.39837e+05    9.17968e+05   -5.65318e+04   -7.06163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93681e+04   -5.68522e+06    1.12957e+06   -4.55565e+06    6.22986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.13454e+02    3.16825e+01    4.92234e-06


DD  step 42554999  vol min/aver 0.716  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       42555000    85110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18453e+04    6.07931e+04    4.01850e+04    3.65149e+03   -9.47207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92706e+04    3.38855e+05    9.14213e+05   -5.65624e+04   -7.06151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91225e+04   -5.68961e+06    1.13173e+06   -4.55788e+06    6.23113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.13685e+02   -3.70446e+01    4.99163e-06


DD  step 42559999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       42560000    85120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22801e+04    6.10561e+04    4.00628e+04    3.44791e+03   -9.49534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92950e+04    3.39312e+05    9.19306e+05   -5.65216e+04   -7.06001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91629e+04   -5.68211e+06    1.13013e+06   -4.55197e+06    6.23244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.13377e+02    3.22623e+01    5.05408e-06


DD  step 42564999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.601
           Step           Time
       42565000    85130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18002e+04    6.03384e+04    4.03426e+04    3.62146e+03   -9.53228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93958e+04    3.39105e+05    9.16963e+05   -5.64356e+04   -7.05780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91099e+04   -5.68309e+06    1.13146e+06   -4.55162e+06    6.23360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.12729e+02    1.85269e+01    5.02196e-06


DD  step 42569999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       42570000    85140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16267e+04    6.02694e+04    4.02031e+04    3.56712e+03   -9.27758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95587e+04    3.39998e+05    9.17186e+05   -5.63977e+04   -7.06156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91882e+04   -5.68563e+06    1.12907e+06   -4.55657e+06    6.23484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.12443e+02    2.00151e+01    5.06070e-06


DD  step 42574999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       42575000    85150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14208e+04    6.08752e+04    4.03829e+04    3.44673e+03   -9.38811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93973e+04    3.39356e+05    9.18136e+05   -5.65110e+04   -7.06069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88387e+04   -5.68473e+06    1.13281e+06   -4.55192e+06    6.23610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.13297e+02    3.09948e+01    5.04192e-06


DD  step 42579999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       42580000    85160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22715e+04    6.01635e+04    4.04749e+04    3.86965e+03   -9.44533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92660e+04    3.40127e+05    9.17383e+05   -5.64598e+04   -7.06278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95280e+04   -5.68560e+06    1.13277e+06   -4.55283e+06    6.23740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.12911e+02   -2.39100e+01    5.04545e-06


DD  step 42584999  vol min/aver 0.707  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       42585000    85170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19810e+04    5.97767e+04    4.03359e+04    3.61224e+03   -9.32030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92545e+04    3.40524e+05    9.18623e+05   -5.64540e+04   -7.06646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92039e+04   -5.68892e+06    1.13346e+06   -4.55546e+06    6.23868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.12867e+02   -1.55735e+01    4.97121e-06


DD  step 42589999  vol min/aver 0.734  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       42590000    85180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26415e+04    6.06830e+04    4.00979e+04    3.64909e+03   -9.35466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91771e+04    3.39503e+05    9.15841e+05   -5.64397e+04   -7.05300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95199e+04   -5.67768e+06    1.12841e+06   -4.54927e+06    6.23993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.12759e+02   -6.13762e+00    5.00209e-06


DD  step 42594999  vol min/aver 0.738  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       42595000    85190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16816e+04    6.11901e+04    4.01847e+04    3.57963e+03   -9.28730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92155e+04    3.39862e+05    9.18137e+05   -5.64078e+04   -7.05687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94359e+04   -5.67928e+06    1.13300e+06   -4.54628e+06    6.24118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.12520e+02    2.27097e+01    5.03316e-06


DD  step 42599999  vol min/aver 0.714  load imb.: force  4.2%  pme mesh/force 0.579
           Step           Time
       42600000    85200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16700e+04    6.09271e+04    4.01203e+04    3.60500e+03   -9.32446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91938e+04    3.39472e+05    9.19550e+05   -5.65096e+04   -7.06681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92055e+04   -5.68890e+06    1.12832e+06   -4.56058e+06    6.24246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.13286e+02    3.61976e+01    4.95646e-06


DD  step 42604999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.597
           Step           Time
       42605000    85210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15914e+04    6.03695e+04    4.01989e+04    3.72653e+03   -9.38276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92565e+04    3.40420e+05    9.14812e+05   -5.64717e+04   -7.05762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91306e+04   -5.68396e+06    1.12861e+06   -4.55536e+06    6.24367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.13001e+02   -4.90085e+00    5.02341e-06


DD  step 42609999  vol min/aver 0.708  load imb.: force  3.9%  pme mesh/force 0.581
           Step           Time
       42610000    85220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19166e+04    6.07430e+04    4.00991e+04    3.67044e+03   -9.51114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92976e+04    3.39349e+05    9.20015e+05   -5.65299e+04   -7.06256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92194e+04   -5.68429e+06    1.13097e+06   -4.55333e+06    6.24491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.13440e+02    3.09040e+01    5.05522e-06


DD  step 42614999  vol min/aver 0.724  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       42615000    85230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19592e+04    6.03393e+04    4.01703e+04    3.63635e+03   -9.34372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92697e+04    3.40270e+05    9.19657e+05   -5.64087e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91152e+04   -5.68423e+06    1.12978e+06   -4.55446e+06    6.24623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.12526e+02    7.02350e+00    5.06377e-06


DD  step 42619999  vol min/aver 0.699  load imb.: force  3.7%  pme mesh/force 0.586
           Step           Time
       42620000    85240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14253e+04    6.03891e+04    4.01144e+04    3.71625e+03   -9.41540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93852e+04    3.39554e+05    9.16080e+05   -5.65084e+04   -7.05994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92053e+04   -5.68600e+06    1.13039e+06   -4.55561e+06    6.24745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.13277e+02    6.36626e+00    4.99769e-06


DD  step 42624999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       42625000    85250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17622e+04    6.11985e+04    4.01929e+04    3.70989e+03   -9.40603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93904e+04    3.39821e+05    9.16460e+05   -5.65233e+04   -7.05549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90616e+04   -5.67982e+06    1.13223e+06   -4.54759e+06    6.24876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.13389e+02    3.36078e+01    5.00389e-06


DD  step 42629999  vol min/aver 0.715  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       42630000    85260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19020e+04    6.03880e+04    3.98952e+04    3.59179e+03   -9.34060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94852e+04    3.39965e+05    9.15162e+05   -5.64996e+04   -7.06218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90152e+04   -5.68862e+06    1.12797e+06   -4.56064e+06    6.25004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.13211e+02   -3.90986e+01    5.06060e-06


DD  step 42634999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       42635000    85270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20938e+04    6.07570e+04    4.02452e+04    3.65678e+03   -9.37983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91666e+04    3.40609e+05    9.15464e+05   -5.64867e+04   -7.06011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88248e+04   -5.68516e+06    1.13225e+06   -4.55291e+06    6.25124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.13113e+02   -2.33430e+01    4.97205e-06


DD  step 42639999  vol min/aver 0.714  load imb.: force  6.2%  pme mesh/force 0.615
           Step           Time
       42640000    85280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19250e+04    6.07041e+04    4.04243e+04    3.69170e+03   -9.46403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94300e+04    3.39172e+05    9.12987e+05   -5.65208e+04   -7.06010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90412e+04   -5.68871e+06    1.13314e+06   -4.55557e+06    6.25250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.13370e+02   -6.20243e+01    4.94846e-06


DD  step 42644999  vol min/aver 0.721  load imb.: force  4.2%  pme mesh/force 0.597
           Step           Time
       42645000    85290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17520e+04    6.09097e+04    4.03795e+04    3.71078e+03   -9.36441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95970e+04    3.39316e+05    9.14668e+05   -5.65279e+04   -7.05905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90930e+04   -5.68551e+06    1.13234e+06   -4.55318e+06    6.25381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.13424e+02    5.47618e+01    5.04045e-06


DD  step 42649999  vol min/aver 0.698  load imb.: force  2.4%  pme mesh/force 0.584
           Step           Time
       42650000    85300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14987e+04    6.04070e+04    4.04106e+04    3.70222e+03   -9.51339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93854e+04    3.40136e+05    9.19366e+05   -5.65392e+04   -7.06670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90561e+04   -5.68879e+06    1.12955e+06   -4.55924e+06    6.25509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.13509e+02    5.45004e+01    4.93150e-06


DD  step 42654999  vol min/aver 0.711  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       42655000    85310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20898e+04    6.07894e+04    4.02606e+04    3.69434e+03   -9.40178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90785e+04    3.38892e+05    9.14444e+05   -5.64604e+04   -7.06117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88298e+04   -5.68895e+06    1.12964e+06   -4.55931e+06    6.25636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.12916e+02   -5.72224e+01    5.05675e-06


DD  step 42659999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       42660000    85320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19584e+04    6.07358e+04    4.04711e+04    3.61161e+03   -9.33943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93534e+04    3.39465e+05    9.15148e+05   -5.64308e+04   -7.05702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92940e+04   -5.68275e+06    1.13079e+06   -4.55196e+06    6.25762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.12693e+02   -8.21309e+00    4.93397e-06


DD  step 42664999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       42665000    85330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19926e+04    6.09761e+04    4.00295e+04    3.46539e+03   -9.34783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91355e+04    3.38878e+05    9.18233e+05   -5.64059e+04   -7.06033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92008e+04   -5.68417e+06    1.12774e+06   -4.55644e+06    6.25890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09136e+02   -2.12505e+02   -2.50379e+01    5.06573e-06


DD  step 42669999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       42670000    85340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19900e+04    6.07514e+04    4.03607e+04    3.65394e+03   -9.36620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94986e+04    3.40064e+05    9.13767e+05   -5.64774e+04   -7.05545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95312e+04   -5.68167e+06    1.13220e+06   -4.54947e+06    6.26015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.13043e+02   -9.15898e+00    4.93294e-06


DD  step 42674999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       42675000    85350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    5.99945e+04    4.03032e+04    3.57526e+03   -9.36223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94385e+04    3.39640e+05    9.18335e+05   -5.65729e+04   -7.06295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94496e+04   -5.68627e+06    1.13222e+06   -4.55405e+06    6.26143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.13764e+02    3.19050e+01    5.04029e-06


DD  step 42679999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       42680000    85360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18774e+04    6.10868e+04    4.00259e+04    3.59203e+03   -9.41377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94646e+04    3.39466e+05    9.14794e+05   -5.64249e+04   -7.05490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90885e+04   -5.68134e+06    1.13350e+06   -4.54785e+06    6.26275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.12648e+02   -1.11532e+01    5.04051e-06

Writing checkpoint, step 42684600 at Mon Jan 16 13:49:29 2023



DD  step 42684999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.602
           Step           Time
       42685000    85370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18890e+04    6.05257e+04    4.00142e+04    3.77369e+03   -9.32067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94659e+04    3.38629e+05    9.18633e+05   -5.64822e+04   -7.06544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88767e+04   -5.68943e+06    1.12924e+06   -4.56019e+06    6.26405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.13080e+02    1.53233e+01    4.96158e-06


DD  step 42689999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       42690000    85380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19455e+04    6.07051e+04    4.01064e+04    3.66838e+03   -9.35785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92729e+04    3.39497e+05    9.18313e+05   -5.64498e+04   -7.05882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92538e+04   -5.68187e+06    1.13027e+06   -4.55159e+06    6.26521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.12835e+02    3.01367e+00    5.00363e-06


DD  step 42694999  vol min/aver 0.716  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       42695000    85390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19112e+04    6.13407e+04    4.00495e+04    3.36115e+03   -9.45757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94658e+04    3.38986e+05    9.19165e+05   -5.64659e+04   -7.06180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93221e+04   -5.68412e+06    1.12957e+06   -4.55456e+06    6.26660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.12957e+02    4.79627e+01    4.89833e-06


DD  step 42699999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       42700000    85400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17355e+04    6.13744e+04    4.04587e+04    3.68024e+03   -9.61807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92409e+04    3.38477e+05    9.13930e+05   -5.64993e+04   -7.05563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90902e+04   -5.68376e+06    1.13232e+06   -4.55145e+06    6.26777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.13209e+02   -4.94548e+01    5.02587e-06


DD  step 42704999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       42705000    85410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20852e+04    6.08249e+04    4.00136e+04    3.74622e+03   -9.55170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91461e+04    3.39481e+05    9.17445e+05   -5.63809e+04   -7.05517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93569e+04   -5.67900e+06    1.12972e+06   -4.54929e+06    6.26908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.12317e+02    1.63342e+01    5.03554e-06


DD  step 42709999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       42710000    85420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20678e+04    6.08506e+04    4.03362e+04    3.51859e+03   -9.31621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94192e+04    3.39216e+05    9.16498e+05   -5.64106e+04   -7.05435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92861e+04   -5.67888e+06    1.13081e+06   -4.54808e+06    6.27029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.12541e+02   -6.01045e+00    5.08972e-06


DD  step 42714999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       42715000    85430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20124e+04    6.08734e+04    4.01650e+04    3.62673e+03   -9.41029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94974e+04    3.40624e+05    9.13456e+05   -5.64515e+04   -7.05374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93781e+04   -5.67996e+06    1.13102e+06   -4.54894e+06    6.27159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.12848e+02   -2.93457e-01    4.98100e-06


DD  step 42719999  vol min/aver 0.726  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       42720000    85440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20158e+04    6.08095e+04    4.04863e+04    3.65732e+03   -9.53302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94636e+04    3.40172e+05    9.19162e+05   -5.64786e+04   -7.06212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91370e+04   -5.68322e+06    1.13074e+06   -4.55248e+06    6.27294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.13053e+02    4.44262e+01    5.04003e-06


DD  step 42724999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       42725000    85450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15175e+04    6.04453e+04    4.02758e+04    3.73823e+03   -9.59358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94641e+04    3.39815e+05    9.17815e+05   -5.64924e+04   -7.06322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93427e+04   -5.68690e+06    1.12962e+06   -4.55728e+06    6.27423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.13157e+02    3.90726e+00    5.03816e-06


DD  step 42729999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       42730000    85460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21336e+04    6.09156e+04    4.00985e+04    3.74292e+03   -9.56473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94904e+04    3.39544e+05    9.15146e+05   -5.65759e+04   -7.05954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90700e+04   -5.68554e+06    1.13107e+06   -4.55447e+06    6.27548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.13786e+02    1.46320e+01    5.02798e-06


DD  step 42734999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       42735000    85470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17129e+04    6.00895e+04    4.02734e+04    3.56330e+03   -9.34698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94273e+04    3.39367e+05    9.13302e+05   -5.64506e+04   -7.05383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91541e+04   -5.68274e+06    1.13010e+06   -4.55264e+06    6.27668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.12841e+02   -5.54760e+01    4.96732e-06


DD  step 42739999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       42740000    85480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21147e+04    6.07421e+04    4.02208e+04    3.43989e+03   -9.54636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94443e+04    3.39635e+05    9.19938e+05   -5.64244e+04   -7.05809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91063e+04   -5.67942e+06    1.13138e+06   -4.54804e+06    6.27802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.12644e+02    5.57775e+01    4.97970e-06


DD  step 42744999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.580
           Step           Time
       42745000    85490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12519e+04    6.00503e+04    4.02067e+04    3.57097e+03   -9.49531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96252e+04    3.39542e+05    9.13795e+05   -5.64211e+04   -7.05823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94017e+04   -5.68670e+06    1.12804e+06   -4.55866e+06    6.27921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09220e+02   -2.12619e+02   -2.98238e+01    5.03239e-06


DD  step 42749999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.598
           Step           Time
       42750000    85500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19508e+04    6.06876e+04    4.03040e+04    3.66739e+03   -9.47284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91445e+04    3.39369e+05    9.15474e+05   -5.65142e+04   -7.05861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88700e+04   -5.68513e+06    1.13126e+06   -4.55387e+06    6.28049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.13321e+02   -2.76566e+01    4.95895e-06


DD  step 42754999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       42755000    85510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16019e+04    6.17277e+04    4.02278e+04    3.60895e+03   -9.73917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93543e+04    3.39191e+05    9.12396e+05   -5.65364e+04   -7.05525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90552e+04   -5.68437e+06    1.13022e+06   -4.55414e+06    6.28178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.13488e+02   -3.19379e+01    4.97715e-06


DD  step 42759999  vol min/aver 0.738  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       42760000    85520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21752e+04    6.02951e+04    4.03228e+04    3.75553e+03   -9.50018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93984e+04    3.39602e+05    9.12906e+05   -5.64327e+04   -7.05281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91246e+04   -5.68116e+06    1.13303e+06   -4.54813e+06    6.28299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.12707e+02   -4.85318e+01    5.02648e-06


DD  step 42764999  vol min/aver 0.712  load imb.: force  3.3%  pme mesh/force 0.588
           Step           Time
       42765000    85530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20270e+04    6.08441e+04    4.02832e+04    3.63026e+03   -9.39763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91392e+04    3.39463e+05    9.16547e+05   -5.64564e+04   -7.05681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88537e+04   -5.68188e+06    1.12973e+06   -4.55216e+06    6.28433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.12886e+02    2.52973e+01    5.00290e-06


DD  step 42769999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       42770000    85540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20010e+04    6.07927e+04    3.97580e+04    3.52163e+03   -9.26019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92593e+04    3.38988e+05    9.14205e+05   -5.64169e+04   -7.05619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95213e+04   -5.68382e+06    1.13126e+06   -4.55256e+06    6.28550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.12588e+02   -7.18603e+01    4.99901e-06


DD  step 42774999  vol min/aver 0.712  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       42775000    85550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17085e+04    6.09630e+04    4.00759e+04    3.55001e+03   -9.48329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93505e+04    3.39894e+05    9.14056e+05   -5.64397e+04   -7.05353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90658e+04   -5.68079e+06    1.13212e+06   -4.54867e+06    6.28679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10337e+02   -2.12759e+02   -1.29637e+01    4.95395e-06


DD  step 42779999  vol min/aver 0.719  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       42780000    85560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19773e+04    6.07069e+04    3.98624e+04    3.61499e+03   -9.48510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92765e+04    3.39719e+05    9.14845e+05   -5.64465e+04   -7.05764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94396e+04   -5.68413e+06    1.13041e+06   -4.55372e+06    6.28809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.12811e+02   -5.19597e+00    5.04365e-06


DD  step 42784999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       42785000    85570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20776e+04    6.11219e+04    3.99013e+04    3.59870e+03   -9.41438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94220e+04    3.38979e+05    9.19056e+05   -5.65519e+04   -7.06127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91620e+04   -5.68392e+06    1.13345e+06   -4.55047e+06    6.28939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10701e+02   -2.13605e+02    5.85213e+01    5.04437e-06


DD  step 42789999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       42790000    85580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19653e+04    6.04854e+04    4.01119e+04    3.64402e+03   -9.35989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93691e+04    3.39203e+05    9.12839e+05   -5.64628e+04   -7.05379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95056e+04   -5.68249e+06    1.13094e+06   -4.55155e+06    6.29063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.12933e+02   -4.66653e+00    5.06895e-06


DD  step 42794999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       42795000    85590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20990e+04    5.98476e+04    4.01375e+04    3.75760e+03   -9.48244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92672e+04    3.39453e+05    9.13369e+05   -5.64763e+04   -7.05138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91668e+04   -5.68024e+06    1.13237e+06   -4.54787e+06    6.29189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.13035e+02   -4.51704e+01    4.95951e-06


DD  step 42799999  vol min/aver 0.673  load imb.: force 16.2%  pme mesh/force 0.795
           Step           Time
       42800000    85600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17949e+04    6.01288e+04    3.99554e+04    3.59586e+03   -9.48982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93576e+04    3.40188e+05    9.11710e+05   -5.64306e+04   -7.05500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89734e+04   -5.68521e+06    1.13035e+06   -4.55486e+06    6.29315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.12691e+02   -2.09965e+01    5.03078e-06


DD  step 42804999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       42805000    85610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22755e+04    6.14058e+04    4.00846e+04    3.76581e+03   -9.48043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90206e+04    3.39217e+05    9.16167e+05   -5.64697e+04   -7.05704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89928e+04   -5.68206e+06    1.13387e+06   -4.54820e+06    6.29447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.12986e+02    1.49336e+01    4.95184e-06


DD  step 42809999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.571
           Step           Time
       42810000    85620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16841e+04    6.04914e+04    4.04794e+04    3.73602e+03   -9.40932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94131e+04    3.39012e+05    9.13469e+05   -5.64951e+04   -7.05500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91150e+04   -5.68350e+06    1.12779e+06   -4.55571e+06    6.29574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.13177e+02   -2.20838e+01    4.95608e-06


DD  step 42814999  vol min/aver 0.693  load imb.: force  4.2%  pme mesh/force 0.583
           Step           Time
       42815000    85630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17865e+04    6.11609e+04    4.03249e+04    3.63406e+03   -9.50356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95427e+04    3.39548e+05    9.16785e+05   -5.64700e+04   -7.05683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93113e+04   -5.68071e+06    1.13179e+06   -4.54891e+06    6.29704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.12987e+02    7.15423e+01    4.99776e-06


DD  step 42819999  vol min/aver 0.693  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       42820000    85640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21402e+04    6.05634e+04    4.00012e+04    3.51039e+03   -9.26172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93710e+04    3.38849e+05    9.18084e+05   -5.64888e+04   -7.06150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91774e+04   -5.68555e+06    1.12839e+06   -4.55716e+06    6.29826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09314e+02   -2.13129e+02    2.69004e+01    4.98575e-06


DD  step 42824999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       42825000    85650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21648e+04    6.09937e+04    4.04665e+04    3.79381e+03   -9.48123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91425e+04    3.38902e+05    9.15934e+05   -5.65414e+04   -7.06133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92716e+04   -5.68668e+06    1.12887e+06   -4.55781e+06    6.29951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.13526e+02   -1.76851e+01    5.03540e-06


DD  step 42829999  vol min/aver 0.677  load imb.: force  2.1%  pme mesh/force 0.580
           Step           Time
       42830000    85660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20573e+04    6.06228e+04    4.02821e+04    3.60747e+03   -9.44993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93207e+04    3.39458e+05    9.17288e+05   -5.64956e+04   -7.05926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93545e+04   -5.68321e+06    1.13022e+06   -4.55300e+06    6.30081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.13181e+02   -8.35353e+00    5.05112e-06


DD  step 42834999  vol min/aver 0.704  load imb.: force  3.2%  pme mesh/force 0.595
           Step           Time
       42835000    85670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19792e+04    6.07270e+04    4.02440e+04    3.69341e+03   -9.39601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92243e+04    3.39653e+05    9.18604e+05   -5.64546e+04   -7.05940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91839e+04   -5.68194e+06    1.13193e+06   -4.55002e+06    6.30211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.12871e+02    2.01789e+01    4.90532e-06


DD  step 42839999  vol min/aver 0.692  load imb.: force  4.6%  pme mesh/force 0.597
           Step           Time
       42840000    85680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19316e+04    6.01102e+04    4.06529e+04    3.76607e+03   -9.42907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91577e+04    3.39232e+05    9.16962e+05   -5.63844e+04   -7.06054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91215e+04   -5.68542e+06    1.13107e+06   -4.55435e+06    6.30330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.12343e+02   -7.85772e+01    4.96706e-06


DD  step 42844999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       42845000    85690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17138e+04    6.03522e+04    4.01352e+04    3.41299e+03   -9.58749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92862e+04    3.40600e+05    9.15470e+05   -5.64471e+04   -7.06120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92727e+04   -5.68699e+06    1.12856e+06   -4.55844e+06    6.30460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.12815e+02   -3.36494e+00    5.00587e-06


DD  step 42849999  vol min/aver 0.678  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       42850000    85700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18738e+04    6.09568e+04    4.01497e+04    3.54281e+03   -9.51910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96756e+04    3.39273e+05    9.18307e+05   -5.64833e+04   -7.05975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94433e+04   -5.68253e+06    1.13409e+06   -4.54845e+06    6.30579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.13088e+02    4.17063e+01    4.96523e-06


DD  step 42854999  vol min/aver 0.716  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       42855000    85710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15355e+04    6.04747e+04    4.02889e+04    3.57529e+03   -9.22640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95640e+04    3.39562e+05    9.12977e+05   -5.64777e+04   -7.05247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92398e+04   -5.68095e+06    1.13263e+06   -4.54833e+06    6.30711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.13045e+02    1.21131e+01    4.97048e-06


DD  step 42859999  vol min/aver 0.701  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       42860000    85720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19466e+04    6.06108e+04    4.02502e+04    3.67409e+03   -9.40772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94991e+04    3.39520e+05    9.16343e+05   -5.65012e+04   -7.05683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94176e+04   -5.68148e+06    1.13206e+06   -4.54942e+06    6.30839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.13223e+02    1.71880e+01    5.03561e-06

Writing checkpoint, step 42861200 at Mon Jan 16 14:04:29 2023



DD  step 42864999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       42865000    85730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19231e+04    6.16532e+04    4.01936e+04    3.61749e+03   -9.38549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93457e+04    3.38510e+05    9.16900e+05   -5.64813e+04   -7.05667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93778e+04   -5.68101e+06    1.13287e+06   -4.54814e+06    6.30970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.13073e+02    3.91502e+01    4.92900e-06


DD  step 42869999  vol min/aver 0.686  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       42870000    85740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17754e+04    6.04153e+04    4.01704e+04    3.75973e+03   -9.56061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94401e+04    3.40096e+05    9.18966e+05   -5.65122e+04   -7.06556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90862e+04   -5.68793e+06    1.12930e+06   -4.55863e+06    6.31100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.13305e+02    5.26073e+01    4.94639e-06


DD  step 42874999  vol min/aver 0.663  load imb.: force  3.5%  pme mesh/force 0.591
           Step           Time
       42875000    85750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19889e+04    6.06939e+04    4.04928e+04    3.59244e+03   -9.57973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93822e+04    3.39120e+05    9.16837e+05   -5.64626e+04   -7.06356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91801e+04   -5.68831e+06    1.13055e+06   -4.55776e+06    6.31228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.12932e+02   -3.74941e+01    5.01316e-06


DD  step 42879999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       42880000    85760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21179e+04    6.05903e+04    4.02251e+04    3.52754e+03   -9.52868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94060e+04    3.39538e+05    9.16567e+05   -5.63944e+04   -7.05821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91786e+04   -5.68298e+06    1.13006e+06   -4.55292e+06    6.31349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.12418e+02   -9.64378e+00    4.97675e-06


DD  step 42884999  vol min/aver 0.702  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       42885000    85770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18961e+04    6.08983e+04    4.02270e+04    3.56630e+03   -9.56235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92149e+04    3.39262e+05    9.18056e+05   -5.64867e+04   -7.05957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92625e+04   -5.68324e+06    1.13494e+06   -4.54830e+06    6.31472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11111e+02   -2.13114e+02    3.39912e+01    4.98064e-06


DD  step 42889999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       42890000    85780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18843e+04    6.09069e+04    4.02416e+04    3.66164e+03   -9.33858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91572e+04    3.39384e+05    9.14629e+05   -5.64368e+04   -7.05337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93108e+04   -5.67997e+06    1.13226e+06   -4.54771e+06    6.31598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.12738e+02   -1.94443e+01    4.94103e-06


DD  step 42894999  vol min/aver 0.686  load imb.: force  5.5%  pme mesh/force 0.600
           Step           Time
       42895000    85790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15989e+04    6.02562e+04    4.02257e+04    3.50882e+03   -9.63449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93915e+04    3.39705e+05    9.21146e+05   -5.64800e+04   -7.06695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87164e+04   -5.68852e+06    1.12702e+06   -4.56150e+06    6.31732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08940e+02   -2.13063e+02    6.27405e+01    4.93500e-06


DD  step 42899999  vol min/aver 0.684  load imb.: force  2.5%  pme mesh/force 0.574
           Step           Time
       42900000    85800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18725e+04    6.09599e+04    4.04777e+04    3.59769e+03   -9.43179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94209e+04    3.40353e+05    9.18815e+05   -5.64826e+04   -7.06165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92187e+04   -5.68285e+06    1.13208e+06   -4.55077e+06    6.31858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.13083e+02    5.08608e+01    5.00942e-06


DD  step 42904999  vol min/aver 0.679  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       42905000    85810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18418e+04    6.09943e+04    4.05657e+04    3.69045e+03   -9.36565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91884e+04    3.39802e+05    9.12771e+05   -5.64257e+04   -7.05276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94148e+04   -5.68028e+06    1.13068e+06   -4.54961e+06    6.31976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.12654e+02   -3.78219e+01    4.95854e-06


DD  step 42909999  vol min/aver 0.664  load imb.: force  3.7%  pme mesh/force 0.594
           Step           Time
       42910000    85820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18715e+04    6.13855e+04    4.00926e+04    3.64602e+03   -9.48320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92405e+04    3.39904e+05    9.17646e+05   -5.64878e+04   -7.06094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93729e+04   -5.68375e+06    1.13211e+06   -4.55164e+06    6.32108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.13122e+02    1.55245e+01    5.00378e-06


DD  step 42914999  vol min/aver 0.665  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       42915000    85830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    6.04844e+04    4.04352e+04    3.75463e+03   -9.38727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93719e+04    3.40294e+05    9.17491e+05   -5.64674e+04   -7.06038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91725e+04   -5.68337e+06    1.13307e+06   -4.55030e+06    6.32228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.12968e+02    4.43094e+01    5.01221e-06


DD  step 42919999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.580
           Step           Time
       42920000    85840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17151e+04    6.07301e+04    3.99907e+04    3.50770e+03   -9.33795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94708e+04    3.39989e+05    9.12354e+05   -5.64740e+04   -7.05471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93043e+04   -5.68346e+06    1.13079e+06   -4.55267e+06    6.32359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09973e+02   -2.13018e+02   -5.72156e+00    4.94848e-06


DD  step 42924999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       42925000    85850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17701e+04    6.04813e+04    4.03665e+04    3.56225e+03   -9.47704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93947e+04    3.39242e+05    9.19682e+05   -5.65003e+04   -7.06413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91901e+04   -5.68642e+06    1.13009e+06   -4.55632e+06    6.32482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.13216e+02    3.74884e+01    4.98006e-06


DD  step 42929999  vol min/aver 0.662  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       42930000    85860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21980e+04    6.16160e+04    4.00256e+04    3.80008e+03   -9.41122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92395e+04    3.39372e+05    9.20098e+05   -5.64727e+04   -7.06265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89589e+04   -5.68322e+06    1.13201e+06   -4.55121e+06    6.32609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.13008e+02    5.59980e+01    4.96958e-06


DD  step 42934999  vol min/aver 0.658  load imb.: force  4.1%  pme mesh/force 0.595
           Step           Time
       42935000    85870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19957e+04    6.04381e+04    3.99209e+04    3.66799e+03   -9.37174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92209e+04    3.39787e+05    9.16357e+05   -5.64349e+04   -7.06054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91529e+04   -5.68580e+06    1.12958e+06   -4.55622e+06    6.32735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.12723e+02   -1.62641e+01    5.10551e-06


DD  step 42939999  vol min/aver 0.660  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       42940000    85880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15216e+04    6.01552e+04    4.03360e+04    3.57510e+03   -9.36528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94865e+04    3.40344e+05    9.15427e+05   -5.64474e+04   -7.06271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90694e+04   -5.68861e+06    1.13090e+06   -4.55770e+06    6.32857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.12817e+02   -1.57126e+01    5.03474e-06


DD  step 42944999  vol min/aver 0.649  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       42945000    85890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16682e+04    6.04790e+04    4.03196e+04    3.73587e+03   -9.64583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94543e+04    3.39349e+05    9.20482e+05   -5.65262e+04   -7.06236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93099e+04   -5.68373e+06    1.13302e+06   -4.55071e+06    6.32985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.13411e+02    1.01715e+02    4.95184e-06


DD  step 42949999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       42950000    85900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14023e+04    6.10719e+04    4.01374e+04    3.57563e+03   -9.51771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92752e+04    3.39003e+05    9.20506e+05   -5.64697e+04   -7.06471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91644e+04   -5.68656e+06    1.12935e+06   -4.55721e+06    6.33118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.12986e+02    6.13522e+01    4.95819e-06


DD  step 42954999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       42955000    85910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17259e+04    6.05935e+04    4.02785e+04    3.56779e+03   -9.66017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92233e+04    3.39072e+05    9.15498e+05   -5.64994e+04   -7.05746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89145e+04   -5.68475e+06    1.13367e+06   -4.55108e+06    6.33238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10761e+02   -2.13209e+02    6.04083e+00    4.99713e-06


DD  step 42959999  vol min/aver 0.666  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       42960000    85920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20099e+04    6.03633e+04    4.04081e+04    3.64719e+03   -9.45526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92470e+04    3.39034e+05    9.15752e+05   -5.64670e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92046e+04   -5.68744e+06    1.13407e+06   -4.55336e+06    6.33363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.12965e+02   -4.10432e+01    5.05803e-06


DD  step 42964999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       42965000    85930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19995e+04    6.05223e+04    3.99977e+04    3.58742e+03   -9.54639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93192e+04    3.39642e+05    9.17308e+05   -5.63710e+04   -7.06126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95185e+04   -5.68528e+06    1.12913e+06   -4.55616e+06    6.33502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.12242e+02   -3.57182e+00    4.98931e-06


DD  step 42969999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       42970000    85940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18133e+04    6.10429e+04    3.98622e+04    3.49164e+03   -9.61015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92951e+04    3.38773e+05    9.15489e+05   -5.65473e+04   -7.05623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95151e+04   -5.68310e+06    1.12800e+06   -4.55510e+06    6.33629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.13570e+02    8.01321e+00    4.98368e-06


DD  step 42974999  vol min/aver 0.683  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       42975000    85950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16805e+04    6.07247e+04    4.06056e+04    3.72569e+03   -9.76447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95021e+04    3.39130e+05    9.17703e+05   -5.64737e+04   -7.05763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92835e+04   -5.68151e+06    1.13354e+06   -4.54797e+06    6.33749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.13016e+02    2.84130e+01    4.94678e-06


DD  step 42979999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       42980000    85960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12027e+04    6.11403e+04    4.03878e+04    3.55285e+03   -9.41903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92923e+04    3.39742e+05    9.13218e+05   -5.63901e+04   -7.05289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90783e+04   -5.68109e+06    1.13069e+06   -4.55040e+06    6.33880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.12386e+02   -2.77339e+01    5.14300e-06


DD  step 42984999  vol min/aver 0.658  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       42985000    85970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17200e+04    6.06620e+04    4.04118e+04    3.75408e+03   -9.41666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93536e+04    3.39738e+05    9.14077e+05   -5.64678e+04   -7.05727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91511e+04   -5.68429e+06    1.13014e+06   -4.55415e+06    6.34005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09795e+02   -2.12971e+02   -2.56395e+01    4.97976e-06


DD  step 42989999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.600
           Step           Time
       42990000    85980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19944e+04    5.99516e+04    4.01985e+04    3.57061e+03   -9.61371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93580e+04    3.39800e+05    9.18090e+05   -5.65259e+04   -7.06344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91644e+04   -5.68745e+06    1.13071e+06   -4.55675e+06    6.34129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.13409e+02    1.46420e+01    4.95919e-06


DD  step 42994999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       42995000    85990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20547e+04    6.03963e+04    4.05176e+04    3.81793e+03   -9.53118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94161e+04    3.39239e+05    9.17480e+05   -5.65837e+04   -7.06312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87570e+04   -5.68756e+06    1.13218e+06   -4.55537e+06    6.34262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.13845e+02    4.93544e+01    4.94082e-06


DD  step 42999999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       43000000    86000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18869e+04    6.04223e+04    4.01327e+04    3.47311e+03   -9.33852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92274e+04    3.38513e+05    9.21418e+05   -5.64909e+04   -7.06743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92190e+04   -5.68897e+06    1.13033e+06   -4.55864e+06    6.34383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.13145e+02    6.12106e+01    5.01609e-06


DD  step 43004999  vol min/aver 0.677  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       43005000    86010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17020e+04    6.03350e+04    4.04386e+04    3.65351e+03   -9.65780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94427e+04    3.39486e+05    9.13921e+05   -5.64687e+04   -7.05632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91054e+04   -5.68436e+06    1.13262e+06   -4.55174e+06    6.34510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.12978e+02   -1.16234e+00    5.12732e-06


DD  step 43009999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       43010000    86020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17003e+04    6.06604e+04    4.01661e+04    3.48820e+03   -9.68188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92999e+04    3.40225e+05    9.16869e+05   -5.64171e+04   -7.05712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91809e+04   -5.68163e+06    1.13147e+06   -4.55015e+06    6.34640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.12589e+02   -7.16272e+00    5.10027e-06


DD  step 43014999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       43015000    86030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18458e+04    6.08657e+04    4.02675e+04    3.70046e+03   -9.60961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92952e+04    3.39816e+05    9.16165e+05   -5.64607e+04   -7.06443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90662e+04   -5.68948e+06    1.13108e+06   -4.55840e+06    6.34773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.12918e+02   -1.61174e+01    4.99084e-06


DD  step 43019999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       43020000    86040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17870e+04    6.06690e+04    4.01736e+04    3.65915e+03   -9.29089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93972e+04    3.40270e+05    9.17855e+05   -5.64613e+04   -7.06245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91999e+04   -5.68519e+06    1.12907e+06   -4.55612e+06    6.34896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.12922e+02    8.11388e+00    4.87872e-06


DD  step 43024999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       43025000    86050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24658e+04    6.05590e+04    4.04360e+04    3.69749e+03   -9.65760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93588e+04    3.39202e+05    9.13632e+05   -5.64540e+04   -7.05658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93955e+04   -5.68394e+06    1.13155e+06   -4.55239e+06    6.35028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.12867e+02   -6.14606e+01    4.98293e-06


DD  step 43029999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       43030000    86060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17563e+04    6.07325e+04    4.02173e+04    3.67223e+03   -9.63656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94728e+04    3.40197e+05    9.19182e+05   -5.64849e+04   -7.06561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92105e+04   -5.68729e+06    1.13338e+06   -4.55391e+06    6.35152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.13100e+02    4.45902e+01    5.08044e-06


DD  step 43034999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
       43035000    86070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16372e+04    6.08083e+04    4.02229e+04    3.61475e+03   -9.43933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94045e+04    3.40002e+05    9.14741e+05   -5.64198e+04   -7.05747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92699e+04   -5.68363e+06    1.13019e+06   -4.55344e+06    6.35280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.12610e+02   -3.88318e+01    4.95139e-06

Writing checkpoint, step 43037600 at Mon Jan 16 14:19:29 2023



DD  step 43039999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       43040000    86080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20959e+04    6.08831e+04    4.03799e+04    3.59675e+03   -9.36050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93378e+04    3.39293e+05    9.10237e+05   -5.64812e+04   -7.05164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97091e+04   -5.68195e+06    1.13414e+06   -4.54781e+06    6.35403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10892e+02   -2.13072e+02   -7.14182e+01    4.97953e-06


DD  step 43044999  vol min/aver 0.663  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       43045000    86090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18903e+04    6.10990e+04    4.04289e+04    3.48053e+03   -9.40981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93011e+04    3.39665e+05    9.14070e+05   -5.63804e+04   -7.05464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88789e+04   -5.68161e+06    1.13326e+06   -4.54835e+06    6.35532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.12313e+02   -5.85884e+01    5.01676e-06


DD  step 43049999  vol min/aver 0.674  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       43050000    86100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21455e+04    6.11135e+04    4.03998e+04    3.72877e+03   -9.52123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93600e+04    3.39052e+05    9.12511e+05   -5.64048e+04   -7.05422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90787e+04   -5.68276e+06    1.13095e+06   -4.55180e+06    6.35654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.12497e+02   -5.42844e+01    4.98641e-06


DD  step 43054999  vol min/aver 0.698  load imb.: force  5.0%  pme mesh/force 0.622
           Step           Time
       43055000    86110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18183e+04    6.17889e+04    4.00948e+04    3.71398e+03   -9.65801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92257e+04    3.39522e+05    9.13140e+05   -5.64281e+04   -7.05249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92862e+04   -5.67998e+06    1.13306e+06   -4.54692e+06    6.35783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.12672e+02   -3.22474e+01    5.02031e-06


DD  step 43059999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       43060000    86120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20357e+04    6.07963e+04    4.01227e+04    3.70315e+03   -9.57620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91426e+04    3.40094e+05    9.22344e+05   -5.64973e+04   -7.06312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90287e+04   -5.68192e+06    1.12707e+06   -4.55486e+06    6.35918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08952e+02   -2.13193e+02    9.43699e+01    4.97711e-06


DD  step 43064999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       43065000    86130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23449e+04    6.08837e+04    4.01682e+04    3.59382e+03   -9.33488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92441e+04    3.38837e+05    9.14194e+05   -5.64298e+04   -7.05574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94170e+04   -5.68283e+06    1.13041e+06   -4.55241e+06    6.36040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.12685e+02   -7.03548e+01    5.03359e-06


DD  step 43069999  vol min/aver 0.654  load imb.: force  2.2%  pme mesh/force 0.593
           Step           Time
       43070000    86140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17658e+04    6.08305e+04    4.00028e+04    3.58565e+03   -9.44638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92285e+04    3.39781e+05    9.13187e+05   -5.64489e+04   -7.05384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89361e+04   -5.68242e+06    1.12827e+06   -4.55414e+06    6.36164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.12828e+02   -4.39435e+00    4.99802e-06


DD  step 43074999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       43075000    86150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15851e+04    6.06915e+04    4.00866e+04    3.69540e+03   -9.34495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94762e+04    3.39986e+05    9.12759e+05   -5.64502e+04   -7.05481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92938e+04   -5.68303e+06    1.13061e+06   -4.55242e+06    6.36294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.12838e+02   -5.13002e+01    5.07355e-06


DD  step 43079999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       43080000    86160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24206e+04    6.06618e+04    4.02107e+04    3.78358e+03   -9.53074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93098e+04    3.39721e+05    9.14407e+05   -5.64901e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91801e+04   -5.68436e+06    1.12822e+06   -4.55614e+06    6.36431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.13139e+02   -5.13873e+01    5.02039e-06


DD  step 43084999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       43085000    86170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14601e+04    6.13484e+04    4.04383e+04    3.60492e+03   -9.57755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93521e+04    3.40517e+05    9.16764e+05   -5.65001e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90886e+04   -5.68185e+06    1.13340e+06   -4.54845e+06    6.36556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10688e+02   -2.13214e+02    4.67819e+01    5.01401e-06


DD  step 43089999  vol min/aver 0.655  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       43090000    86180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17083e+04    6.07963e+04    4.02416e+04    3.68081e+03   -9.53741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92973e+04    3.40070e+05    9.20230e+05   -5.65136e+04   -7.06472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94435e+04   -5.68530e+06    1.13103e+06   -4.55427e+06    6.36680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.13316e+02    6.10606e+01    5.00317e-06


DD  step 43094999  vol min/aver 0.669  load imb.: force  5.3%  pme mesh/force 0.597
           Step           Time
       43095000    86190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19271e+04    6.08133e+04    4.04333e+04    3.62218e+03   -9.48086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91636e+04    3.39223e+05    9.12893e+05   -5.63964e+04   -7.04927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93842e+04   -5.67769e+06    1.13015e+06   -4.54754e+06    6.36803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.12433e+02   -8.73747e+01    5.09911e-06


DD  step 43099999  vol min/aver 0.638  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       43100000    86200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16354e+04    6.06735e+04    4.02789e+04    3.46012e+03   -9.65708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94295e+04    3.39746e+05    9.17429e+05   -5.65099e+04   -7.05909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92589e+04   -5.68334e+06    1.12805e+06   -4.55530e+06    6.36932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09221e+02   -2.13288e+02    7.48694e+01    5.03792e-06


DD  step 43104999  vol min/aver 0.651  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       43105000    86210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17059e+04    6.02380e+04    3.99980e+04    3.70743e+03   -9.37610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91950e+04    3.39526e+05    9.14702e+05   -5.64513e+04   -7.05848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91079e+04   -5.68613e+06    1.12574e+06   -4.56039e+06    6.37054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08588e+02   -2.12847e+02   -5.08230e+01    5.02995e-06


DD  step 43109999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       43110000    86220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17411e+04    6.09281e+04    4.01762e+04    3.67052e+03   -9.60873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95862e+04    3.39771e+05    9.17278e+05   -5.64466e+04   -7.06080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94629e+04   -5.68425e+06    1.13288e+06   -4.55137e+06    6.37188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.12811e+02    1.13840e+00    5.06060e-06


DD  step 43114999  vol min/aver 0.659  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       43115000    86230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19198e+04    6.05643e+04    4.00961e+04    3.57621e+03   -9.69096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93671e+04    3.39615e+05    9.10890e+05   -5.63933e+04   -7.05209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91651e+04   -5.68298e+06    1.12960e+06   -4.55338e+06    6.37318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.12410e+02   -6.51704e+01    4.97338e-06


DD  step 43119999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       43120000    86240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25177e+04    6.05274e+04    3.99636e+04    3.45707e+03   -9.46731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90884e+04    3.39153e+05    9.13214e+05   -5.64287e+04   -7.05566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93562e+04   -5.68427e+06    1.13172e+06   -4.55255e+06    6.37444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.12677e+02   -8.10582e+01    4.94989e-06


DD  step 43124999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       43125000    86250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20028e+04    6.13715e+04    4.01763e+04    3.59356e+03   -9.51560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93557e+04    3.39604e+05    9.16538e+05   -5.64652e+04   -7.05386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95728e+04   -5.67763e+06    1.13385e+06   -4.54378e+06    6.37573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10812e+02   -2.12951e+02    5.70738e+01    4.96632e-06


DD  step 43129999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       43130000    86260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20505e+04    6.08668e+04    4.04923e+04    3.62213e+03   -9.51160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92570e+04    3.39234e+05    9.16034e+05   -5.64925e+04   -7.06145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93517e+04   -5.68654e+06    1.13085e+06   -4.55569e+06    6.37698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.13158e+02   -7.46619e+00    5.00728e-06


DD  step 43134999  vol min/aver 0.680  load imb.: force  2.5%  pme mesh/force 0.575
           Step           Time
       43135000    86270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22170e+04    6.05454e+04    4.02933e+04    3.82117e+03   -9.49316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94587e+04    3.39264e+05    9.19479e+05   -5.64470e+04   -7.06141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92159e+04   -5.68306e+06    1.13239e+06   -4.55066e+06    6.37826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.12815e+02    5.66217e+01    4.98462e-06


DD  step 43139999  vol min/aver 0.672  load imb.: force  3.9%  pme mesh/force 0.596
           Step           Time
       43140000    86280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14182e+04    6.07970e+04    4.02799e+04    3.58301e+03   -9.50255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95171e+04    3.39908e+05    9.19985e+05   -5.65016e+04   -7.06478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92071e+04   -5.68609e+06    1.13164e+06   -4.55445e+06    6.37956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.13225e+02    8.22991e+01    4.99897e-06


DD  step 43144999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.591
           Step           Time
       43145000    86290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.05881e+04    4.01037e+04    3.70980e+03   -9.24343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93247e+04    3.39598e+05    9.20462e+05   -5.65105e+04   -7.06451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88151e+04   -5.68592e+06    1.13119e+06   -4.55473e+06    6.38084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.13293e+02    5.85916e+01    4.98742e-06


DD  step 43149999  vol min/aver 0.689  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       43150000    86300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16600e+04    6.15410e+04    4.06416e+04    3.82414e+03   -9.50402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94893e+04    3.38867e+05    9.18957e+05   -5.64753e+04   -7.06097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93363e+04   -5.68263e+06    1.13186e+06   -4.55077e+06    6.38212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.13028e+02    4.43519e+01    5.07548e-06


DD  step 43154999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       43155000    86310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19317e+04    6.08263e+04    4.00494e+04    3.55573e+03   -9.58483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91439e+04    3.40119e+05    9.18063e+05   -5.64353e+04   -7.06302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92174e+04   -5.68613e+06    1.13160e+06   -4.55453e+06    6.38338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10196e+02   -2.12726e+02   -1.03111e+01    4.92596e-06


DD  step 43159999  vol min/aver 0.684  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       43160000    86320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20620e+04    6.05285e+04    4.04050e+04    3.51805e+03   -9.45316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92365e+04    3.38535e+05    9.11449e+05   -5.64895e+04   -7.04994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94719e+04   -5.68068e+06    1.13156e+06   -4.54912e+06    6.38458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.13134e+02   -5.62613e+01    5.07605e-06


DD  step 43164999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       43165000    86330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22335e+04    6.04666e+04    4.00939e+04    3.59827e+03   -9.40493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94850e+04    3.39202e+05    9.14849e+05   -5.64454e+04   -7.05778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93631e+04   -5.68434e+06    1.13241e+06   -4.55192e+06    6.38589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.12802e+02   -1.84263e+01    4.99208e-06


DD  step 43169999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       43170000    86340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19836e+04    6.09708e+04    4.00314e+04    3.56775e+03   -9.34683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92227e+04    3.39011e+05    9.14421e+05   -5.65048e+04   -7.05978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91615e+04   -5.68726e+06    1.13036e+06   -4.55690e+06    6.38710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.13250e+02   -3.10454e+01    4.97319e-06


DD  step 43174999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       43175000    86350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19705e+04    5.98818e+04    4.04659e+04    3.86168e+03   -9.50942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95131e+04    3.39236e+05    9.18476e+05   -5.64885e+04   -7.06074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94363e+04   -5.68390e+06    1.13026e+06   -4.55364e+06    6.38834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.13127e+02    1.47146e+01    5.02315e-06


DD  step 43179999  vol min/aver 0.681  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       43180000    86360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17542e+04    6.12517e+04    4.01769e+04    3.71203e+03   -9.40039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92262e+04    3.39334e+05    9.19571e+05   -5.64548e+04   -7.06192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93326e+04   -5.68341e+06    1.13189e+06   -4.55153e+06    6.38959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.12873e+02    3.52453e+01    5.00890e-06


DD  step 43184999  vol min/aver 0.669  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       43185000    86370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18175e+04    6.14912e+04    4.02675e+04    3.69567e+03   -9.41951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93460e+04    3.39085e+05    9.12095e+05   -5.63934e+04   -7.05019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91858e+04   -5.67902e+06    1.13190e+06   -4.54712e+06    6.39087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.12411e+02   -4.46051e+01    5.00269e-06


DD  step 43189999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       43190000    86380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17185e+04    6.17001e+04    4.00530e+04    3.50210e+03   -9.32625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91842e+04    3.39563e+05    9.12296e+05   -5.64822e+04   -7.05094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92243e+04   -5.67950e+06    1.13369e+06   -4.54582e+06    6.39207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.13079e+02   -1.88715e+01    5.04028e-06


DD  step 43194999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       43195000    86390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15050e+04    6.08458e+04    3.99591e+04    3.69568e+03   -9.54149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93183e+04    3.39542e+05    9.15877e+05   -5.64510e+04   -7.05721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89780e+04   -5.68348e+06    1.12884e+06   -4.55464e+06    6.39343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.12845e+02    8.75259e-01    5.06494e-06


DD  step 43199999  vol min/aver 0.656  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       43200000    86400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22962e+04    5.98215e+04    4.03723e+04    3.69104e+03   -9.49620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93679e+04    3.39324e+05    9.16905e+05   -5.64870e+04   -7.05966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94722e+04   -5.68440e+06    1.13155e+06   -4.55285e+06    6.39466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.13116e+02    3.30873e+00    5.05998e-06


DD  step 43204999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.570
           Step           Time
       43205000    86410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18531e+04    6.03486e+04    3.99489e+04    3.68073e+03   -9.37322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93179e+04    3.39726e+05    9.16990e+05   -5.64273e+04   -7.06211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92732e+04   -5.68677e+06    1.13315e+06   -4.55362e+06    6.39592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.12666e+02   -1.87044e+01    5.11131e-06


DD  step 43209999  vol min/aver 0.697  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       43210000    86420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18965e+04    6.05639e+04    4.00386e+04    3.46868e+03   -9.50561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92239e+04    3.39639e+05    9.10733e+05   -5.64208e+04   -7.05005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92035e+04   -5.68121e+06    1.12960e+06   -4.55161e+06    6.39714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.12617e+02   -8.05547e+01    5.09521e-06

Writing checkpoint, step 43214150 at Mon Jan 16 14:34:29 2023



DD  step 43214999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       43215000    86430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18905e+04    6.06061e+04    3.99316e+04    3.69916e+03   -9.50589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94462e+04    3.39113e+05    9.20228e+05   -5.64289e+04   -7.06144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94377e+04   -5.68303e+06    1.13211e+06   -4.55091e+06    6.39835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.12678e+02    3.69429e+01    5.08919e-06


DD  step 43219999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       43220000    86440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15651e+04    6.06524e+04    3.99997e+04    3.51228e+03   -9.62270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93435e+04    3.39880e+05    9.13366e+05   -5.64576e+04   -7.05749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92159e+04   -5.68603e+06    1.12896e+06   -4.55707e+06    6.39974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.12894e+02   -1.61021e+01    4.99251e-06


DD  step 43224999  vol min/aver 0.695  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       43225000    86450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26228e+04    6.07360e+04    4.04285e+04    3.76247e+03   -9.56566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92387e+04    3.38891e+05    9.09521e+05   -5.64665e+04   -7.05142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92176e+04   -5.68303e+06    1.13027e+06   -4.55277e+06    6.40106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.12961e+02   -8.28405e+01    5.07976e-06


DD  step 43229999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       43230000    86460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19275e+04    6.10331e+04    4.02380e+04    3.61079e+03   -9.46630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90676e+04    3.39006e+05    9.16515e+05   -5.64873e+04   -7.06055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88227e+04   -5.68628e+06    1.12960e+06   -4.55669e+06    6.40231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.13118e+02    1.68196e+01    5.06481e-06


DD  step 43234999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.597
           Step           Time
       43235000    86470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    6.08869e+04    4.00533e+04    3.59682e+03   -9.61226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91584e+04    3.38843e+05    9.13119e+05   -5.64647e+04   -7.05251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92109e+04   -5.68185e+06    1.12847e+06   -4.55338e+06    6.40356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.12948e+02   -4.89492e+01    4.99186e-06


DD  step 43239999  vol min/aver 0.674  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       43240000    86480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19637e+04    6.10200e+04    3.97415e+04    3.53035e+03   -9.43526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92682e+04    3.39096e+05    9.16592e+05   -5.64111e+04   -7.05925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94092e+04   -5.68447e+06    1.13415e+06   -4.55032e+06    6.40481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.12544e+02   -1.55197e-01    4.98996e-06


DD  step 43244999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       43245000    86490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17981e+04    6.03377e+04    4.02769e+04    3.72825e+03   -9.65442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93067e+04    3.38863e+05    9.12410e+05   -5.64086e+04   -7.05009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92519e+04   -5.68018e+06    1.12850e+06   -4.55168e+06    6.40614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.12525e+02   -4.88909e+01    5.08151e-06


DD  step 43249999  vol min/aver 0.674  load imb.: force  5.5%  pme mesh/force 0.598
           Step           Time
       43250000    86500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16674e+04    5.95315e+04    4.00026e+04    3.71339e+03   -9.54419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96320e+04    3.39544e+05    9.21309e+05   -5.64677e+04   -7.06332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88332e+04   -5.68510e+06    1.12779e+06   -4.55731e+06    6.40740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.12970e+02    6.57229e+01    5.13665e-06


DD  step 43254999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       43255000    86510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16361e+04    6.03263e+04    3.98434e+04    3.63563e+03   -9.39487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95398e+04    3.39327e+05    9.20299e+05   -5.65338e+04   -7.06404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91386e+04   -5.68622e+06    1.12814e+06   -4.55808e+06    6.40872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09246e+02   -2.13469e+02    6.72286e+01    5.07963e-06


DD  step 43259999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       43260000    86520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.09300e+04    4.02313e+04    3.69473e+03   -9.39930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93055e+04    3.39070e+05    9.15969e+05   -5.65337e+04   -7.05939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92618e+04   -5.68511e+06    1.13022e+06   -4.55489e+06    6.40991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.13468e+02   -8.33884e+00    5.15442e-06


DD  step 43264999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       43265000    86530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23434e+04    6.16387e+04    4.00493e+04    3.71636e+03   -9.44376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93824e+04    3.37760e+05    9.13261e+05   -5.64087e+04   -7.04971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95399e+04   -5.67787e+06    1.13245e+06   -4.54541e+06    6.41126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.12526e+02   -1.72130e+01    5.04382e-06


DD  step 43269999  vol min/aver 0.687  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       43270000    86540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16725e+04    6.11039e+04    4.02459e+04    3.62174e+03   -9.46027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94287e+04    3.39219e+05    9.15484e+05   -5.64122e+04   -7.05548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93136e+04   -5.68126e+06    1.13137e+06   -4.54989e+06    6.41249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.12553e+02   -2.26950e+01    5.05757e-06


DD  step 43274999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       43275000    86550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20117e+04    6.03278e+04    4.03429e+04    3.79525e+03   -9.55333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93317e+04    3.39189e+05    9.13704e+05   -5.64647e+04   -7.05811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92531e+04   -5.68618e+06    1.12955e+06   -4.55662e+06    6.41380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.12948e+02   -5.81940e+01    5.08325e-06


DD  step 43279999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       43280000    86560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16455e+04    6.06636e+04    4.02785e+04    3.66026e+03   -9.59158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93741e+04    3.37866e+05    9.16307e+05   -5.64716e+04   -7.06049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92688e+04   -5.68749e+06    1.12754e+06   -4.55995e+06    6.41500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.13000e+02   -4.48693e+01    5.06882e-06


DD  step 43284999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       43285000    86570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15149e+04    6.09880e+04    4.01486e+04    3.45986e+03   -9.42240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94195e+04    3.38747e+05    9.15269e+05   -5.64550e+04   -7.05766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90750e+04   -5.68492e+06    1.13109e+06   -4.55382e+06    6.41624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.12875e+02   -1.69953e+01    5.02440e-06


DD  step 43289999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       43290000    86580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17030e+04    6.08876e+04    4.01812e+04    3.63677e+03   -9.33419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93340e+04    3.39274e+05    9.17803e+05   -5.65146e+04   -7.05726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94591e+04   -5.68083e+06    1.12706e+06   -4.55378e+06    6.41762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08949e+02   -2.13324e+02    3.06633e+01    5.08104e-06


DD  step 43294999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       43295000    86590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16942e+04    6.09547e+04    4.02369e+04    3.54463e+03   -9.25361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91782e+04    3.38556e+05    9.16286e+05   -5.64565e+04   -7.06243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92066e+04   -5.68848e+06    1.13356e+06   -4.55493e+06    6.41878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.12886e+02   -3.76269e+01    5.00794e-06


DD  step 43299999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.596
           Step           Time
       43300000    86600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15926e+04    6.00466e+04    4.02252e+04    3.60613e+03   -9.44459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91225e+04    3.38296e+05    9.19147e+05   -5.64714e+04   -7.06344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92088e+04   -5.68812e+06    1.13084e+06   -4.55727e+06    6.41997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.12998e+02    6.22122e+00    5.06913e-06


DD  step 43304999  vol min/aver 0.695  load imb.: force  5.7%  pme mesh/force 0.600
           Step           Time
       43305000    86610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18918e+04    6.00176e+04    4.00809e+04    3.55838e+03   -9.45108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93138e+04    3.39030e+05    9.18319e+05   -5.65380e+04   -7.06734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91856e+04   -5.69193e+06    1.13155e+06   -4.56038e+06    6.42130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.13500e+02   -7.69989e+00    5.00678e-06


DD  step 43309999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       43310000    86620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15712e+04    6.07683e+04    4.02470e+04    3.72948e+03   -9.52282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92796e+04    3.39092e+05    9.18264e+05   -5.65045e+04   -7.06550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93190e+04   -5.68926e+06    1.12951e+06   -4.55974e+06    6.42260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.13247e+02    8.67216e+00    5.03546e-06


DD  step 43314999  vol min/aver 0.683  load imb.: force  2.2%  pme mesh/force 0.582
           Step           Time
       43315000    86630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20696e+04    6.11874e+04    4.02890e+04    3.53377e+03   -9.60478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91326e+04    3.38283e+05    9.17468e+05   -5.64543e+04   -7.05871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89103e+04   -5.68390e+06    1.12848e+06   -4.55542e+06    6.42384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09339e+02   -2.12869e+02   -3.46786e-01    5.09456e-06


DD  step 43319999  vol min/aver 0.673  load imb.: force  4.4%  pme mesh/force 0.592
           Step           Time
       43320000    86640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18117e+04    6.13508e+04    4.01254e+04    3.67634e+03   -9.37599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91562e+04    3.38331e+05    9.16997e+05   -5.64044e+04   -7.05857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96005e+04   -5.68330e+06    1.12999e+06   -4.55331e+06    6.42516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.12493e+02   -3.79565e+00    5.11411e-06


DD  step 43324999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       43325000    86650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19808e+04    5.98734e+04    3.99004e+04    3.70758e+03   -9.43128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91775e+04    3.38444e+05    9.22276e+05   -5.65098e+04   -7.06850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93468e+04   -5.68973e+06    1.12855e+06   -4.56118e+06    6.42640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09359e+02   -2.13288e+02    3.59957e+01    5.07330e-06


DD  step 43329999  vol min/aver 0.681  load imb.: force  2.2%  pme mesh/force 0.580
           Step           Time
       43330000    86660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22630e+04    6.09404e+04    4.05341e+04    3.75926e+03   -9.37760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92689e+04    3.38710e+05    9.19088e+05   -5.65112e+04   -7.05977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90077e+04   -5.68209e+06    1.13011e+06   -4.55197e+06    6.42771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.13298e+02    8.44624e+01    4.96970e-06


DD  step 43334999  vol min/aver 0.660  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       43335000    86670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17981e+04    6.03758e+04    4.03006e+04    3.61667e+03   -9.41008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94073e+04    3.39698e+05    9.16215e+05   -5.64716e+04   -7.05836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92506e+04   -5.68357e+06    1.12963e+06   -4.55395e+06    6.42897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.12999e+02   -1.73687e+01    5.06777e-06


DD  step 43339999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       43340000    86680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17541e+04    6.09640e+04    4.03794e+04    3.65474e+03   -9.36919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94682e+04    3.39280e+05    9.21928e+05   -5.64502e+04   -7.06530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92139e+04   -5.68448e+06    1.13584e+06   -4.54864e+06    6.43026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11357e+02   -2.12838e+02    7.22766e+01    5.06439e-06


DD  step 43344999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       43345000    86690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18462e+04    6.09119e+04    4.03568e+04    3.56659e+03   -9.41517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93438e+04    3.38629e+05    9.12489e+05   -5.64138e+04   -7.05342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94871e+04   -5.68262e+06    1.13288e+06   -4.54974e+06    6.43141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.12564e+02   -2.94635e+01    5.04271e-06


DD  step 43349999  vol min/aver 0.666  load imb.: force  3.1%  pme mesh/force 0.598
           Step           Time
       43350000    86700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20487e+04    6.05237e+04    4.02565e+04    3.70119e+03   -9.50310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92635e+04    3.38493e+05    9.15846e+05   -5.64388e+04   -7.05914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90330e+04   -5.68591e+06    1.13059e+06   -4.55532e+06    6.43272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.12753e+02   -2.79061e+01    5.04760e-06


DD  step 43354999  vol min/aver 0.671  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       43355000    86710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19610e+04    6.04472e+04    4.02515e+04    3.76839e+03   -9.48456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93394e+04    3.39042e+05    9.17406e+05   -5.64970e+04   -7.06141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93915e+04   -5.68579e+06    1.12890e+06   -4.55688e+06    6.43405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.13191e+02    3.68017e+01    5.04390e-06


DD  step 43359999  vol min/aver 0.660  load imb.: force  2.2%  pme mesh/force 0.579
           Step           Time
       43360000    86720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15992e+04    6.10221e+04    4.03275e+04    3.65093e+03   -9.64386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93279e+04    3.38852e+05    9.16231e+05   -5.64678e+04   -7.05740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95628e+04   -5.68294e+06    1.13071e+06   -4.55223e+06    6.43525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.12971e+02    5.10025e-01    5.07717e-06


DD  step 43364999  vol min/aver 0.670  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       43365000    86730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23701e+04    6.01443e+04    4.02282e+04    3.48213e+03   -9.48650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94493e+04    3.40277e+05    9.19890e+05   -5.65031e+04   -7.06515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90420e+04   -5.68626e+06    1.12719e+06   -4.55907e+06    6.43659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08985e+02   -2.13237e+02    6.26449e+01    5.00699e-06


DD  step 43369999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       43370000    86740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22459e+04    6.08119e+04    4.01024e+04    3.69083e+03   -9.50852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94629e+04    3.39427e+05    9.16572e+05   -5.64708e+04   -7.06046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94195e+04   -5.68470e+06    1.12946e+06   -4.55524e+06    6.43786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.12994e+02   -7.86626e+00    5.04269e-06


DD  step 43374999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       43375000    86750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19057e+04    6.08870e+04    4.02372e+04    3.64944e+03   -9.54912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93241e+04    3.38788e+05    9.19487e+05   -5.64770e+04   -7.06228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90866e+04   -5.68494e+06    1.13051e+06   -4.55444e+06    6.43913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.13040e+02    3.96509e+01    5.00034e-06


DD  step 43379999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.595
           Step           Time
       43380000    86760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16331e+04    6.03711e+04    4.02641e+04    3.61616e+03   -9.47607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94156e+04    3.38981e+05    9.19883e+05   -5.65062e+04   -7.06269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91033e+04   -5.68541e+06    1.12821e+06   -4.55720e+06    6.44032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.13261e+02    3.47095e+01    5.07806e-06


DD  step 43384999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.568
           Step           Time
       43385000    86770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22719e+04    6.09601e+04    4.03219e+04    3.64569e+03   -9.51251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91892e+04    3.38842e+05    9.18496e+05   -5.64920e+04   -7.06276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91264e+04   -5.68592e+06    1.13330e+06   -4.55261e+06    6.44162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.13153e+02    2.04518e+01    5.01020e-06


DD  step 43389999  vol min/aver 0.662  load imb.: force  4.7%  pme mesh/force 0.600
           Step           Time
       43390000    86780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18069e+04    6.07772e+04    4.04087e+04    3.62096e+03   -9.44346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95928e+04    3.38853e+05    9.12832e+05   -5.64647e+04   -7.05616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89328e+04   -5.68525e+06    1.13380e+06   -4.55145e+06    6.44281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10798e+02   -2.12948e+02   -2.90842e+01    4.98174e-06

Writing checkpoint, step 43390700 at Mon Jan 16 14:49:29 2023



DD  step 43394999  vol min/aver 0.657  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       43395000    86790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21354e+04    6.09119e+04    4.03945e+04    3.58714e+03   -9.64870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94677e+04    3.39226e+05    9.14528e+05   -5.63329e+04   -7.05064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95312e+04   -5.67684e+06    1.13506e+06   -4.54179e+06    6.44413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11143e+02   -2.11956e+02    2.37381e+01    4.98412e-06


DD  step 43399999  vol min/aver 0.671  load imb.: force  4.3%  pme mesh/force 0.605
           Step           Time
       43400000    86800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22094e+04    6.08220e+04    4.02957e+04    3.63056e+03   -9.56520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93215e+04    3.39225e+05    9.16085e+05   -5.64053e+04   -7.05632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93241e+04   -5.68138e+06    1.13162e+06   -4.54976e+06    6.44548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.12501e+02   -3.05072e+01    5.05026e-06


DD  step 43404999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.595
           Step           Time
       43405000    86810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15915e+04    6.11267e+04    4.04685e+04    3.54731e+03   -9.39654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93123e+04    3.38697e+05    9.19146e+05   -5.64501e+04   -7.06265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93598e+04   -5.68525e+06    1.13223e+06   -4.55302e+06    6.44664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.12838e+02    2.81476e+01    5.03106e-06


DD  step 43409999  vol min/aver 0.678  load imb.: force  3.8%  pme mesh/force 0.598
           Step           Time
       43410000    86820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15479e+04    6.05458e+04    4.01236e+04    3.65497e+03   -9.33620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94755e+04    3.39273e+05    9.14947e+05   -5.64189e+04   -7.05855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92304e+04   -5.68550e+06    1.12955e+06   -4.55595e+06    6.44792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.12603e+02   -3.00555e+01    4.97134e-06


DD  step 43414999  vol min/aver 0.694  load imb.: force  4.0%  pme mesh/force 0.591
           Step           Time
       43415000    86830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18093e+04    6.02758e+04    4.03160e+04    3.56155e+03   -9.41148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94292e+04    3.39339e+05    9.17416e+05   -5.65398e+04   -7.05964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89864e+04   -5.68445e+06    1.13036e+06   -4.55409e+06    6.44918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.13514e+02    7.04305e+01    4.97133e-06


DD  step 43419999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       43420000    86840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17562e+04    6.07056e+04    4.02268e+04    3.59048e+03   -9.66353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95844e+04    3.39530e+05    9.15744e+05   -5.63988e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94941e+04   -5.68179e+06    1.13250e+06   -4.54929e+06    6.45052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10442e+02   -2.12452e+02    2.17351e+01    4.98937e-06


DD  step 43424999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       43425000    86850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22077e+04    6.03028e+04    4.02304e+04    3.75800e+03   -9.62306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94250e+04    3.39840e+05    9.17459e+05   -5.64107e+04   -7.06037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89912e+04   -5.68419e+06    1.13397e+06   -4.55021e+06    6.45173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.12541e+02   -4.90938e+01    5.08163e-06


DD  step 43429999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.594
           Step           Time
       43430000    86860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19152e+04    6.03520e+04    4.03347e+04    3.58641e+03   -9.49305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94645e+04    3.39066e+05    9.19070e+05   -5.65206e+04   -7.05965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90959e+04   -5.68278e+06    1.13214e+06   -4.55064e+06    6.45296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.13369e+02    5.49259e+01    4.99083e-06


DD  step 43434999  vol min/aver 0.689  load imb.: force  4.3%  pme mesh/force 0.596
           Step           Time
       43435000    86870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21611e+04    6.05505e+04    4.03119e+04    3.68534e+03   -9.68195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91693e+04    3.39528e+05    9.18373e+05   -5.64712e+04   -7.06045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92910e+04   -5.68353e+06    1.13215e+06   -4.55138e+06    6.45426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.12997e+02    2.99565e+01    5.07388e-06


DD  step 43439999  vol min/aver 0.676  load imb.: force  2.5%  pme mesh/force 0.567
           Step           Time
       43440000    86880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18747e+04    6.12414e+04    4.04856e+04    3.59115e+03   -9.63579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92057e+04    3.39987e+05    9.16649e+05   -5.65380e+04   -7.06000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90890e+04   -5.68405e+06    1.13536e+06   -4.54869e+06    6.45549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11224e+02   -2.13500e+02    1.76300e+01    5.09850e-06


DD  step 43444999  vol min/aver 0.658  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       43445000    86890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20974e+04    6.17546e+04    4.03859e+04    3.77983e+03   -9.58797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91075e+04    3.38566e+05    9.14978e+05   -5.64831e+04   -7.05417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94721e+04   -5.68010e+06    1.13306e+06   -4.54704e+06    6.45685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.13086e+02    3.12531e+00    5.01609e-06


DD  step 43449999  vol min/aver 0.658  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       43450000    86900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17141e+04    6.03764e+04    4.04948e+04    3.59218e+03   -9.52053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94211e+04    3.39263e+05    9.20420e+05   -5.64752e+04   -7.06256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94561e+04   -5.68382e+06    1.12819e+06   -4.55563e+06    6.45810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09260e+02   -2.13027e+02    7.03036e+01    4.96105e-06


DD  step 43454999  vol min/aver 0.664  load imb.: force  3.5%  pme mesh/force 0.590
           Step           Time
       43455000    86910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16491e+04    6.06983e+04    4.04839e+04    3.70589e+03   -9.30296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91734e+04    3.39299e+05    9.12128e+05   -5.64336e+04   -7.05149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89889e+04   -5.68110e+06    1.12875e+06   -4.55234e+06    6.45939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.12713e+02   -4.14536e+01    4.93830e-06


DD  step 43459999  vol min/aver 0.643  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       43460000    86920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15214e+04    6.13077e+04    4.01797e+04    3.73812e+03   -9.51457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94917e+04    3.38907e+05    9.14961e+05   -5.63920e+04   -7.05745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92439e+04   -5.68401e+06    1.13309e+06   -4.55092e+06    6.46061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.12400e+02   -1.40318e+01    5.00112e-06


DD  step 43464999  vol min/aver 0.664  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       43465000    86930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19443e+04    6.12184e+04    4.04919e+04    3.53670e+03   -9.70825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92282e+04    3.38924e+05    9.14836e+05   -5.64675e+04   -7.05554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94671e+04   -5.68206e+06    1.13204e+06   -4.55002e+06    6.46193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.12969e+02   -4.45105e+01    4.99896e-06


DD  step 43469999  vol min/aver 0.663  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       43470000    86940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16547e+04    6.07335e+04    4.04497e+04    3.54882e+03   -9.63218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94961e+04    3.38488e+05    9.13187e+05   -5.64718e+04   -7.05575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91365e+04   -5.68516e+06    1.13093e+06   -4.55423e+06    6.46308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.13001e+02   -1.11996e+00    5.03892e-06


DD  step 43474999  vol min/aver 0.691  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       43475000    86950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20326e+04    6.04328e+04    4.06729e+04    3.61338e+03   -9.61480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94025e+04    3.38142e+05    9.17033e+05   -5.65088e+04   -7.05789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90547e+04   -5.68363e+06    1.12788e+06   -4.55575e+06    6.46443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09174e+02   -2.13280e+02   -8.06773e+00    4.96613e-06


DD  step 43479999  vol min/aver 0.687  load imb.: force  2.4%  pme mesh/force 0.587
           Step           Time
       43480000    86960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16952e+04    6.10740e+04    4.01339e+04    3.57766e+03   -9.65526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94352e+04    3.38260e+05    9.16713e+05   -5.64685e+04   -7.06037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89452e+04   -5.68666e+06    1.13114e+06   -4.55553e+06    6.46569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.12976e+02    8.63100e+00    5.01483e-06


DD  step 43484999  vol min/aver 0.687  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       43485000    86970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23190e+04    6.01958e+04    4.05645e+04    3.74307e+03   -9.56984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92515e+04    3.39377e+05    9.12884e+05   -5.64258e+04   -7.05392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93627e+04   -5.68222e+06    1.13019e+06   -4.55203e+06    6.46698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.12655e+02   -5.43848e+01    4.96565e-06


DD  step 43489999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       43490000    86980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22323e+04    6.14135e+04    4.02641e+04    3.66345e+03   -9.44201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95432e+04    3.38613e+05    9.15470e+05   -5.65117e+04   -7.05555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93911e+04   -5.68092e+06    1.13233e+06   -4.54859e+06    6.46825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.13302e+02    3.55264e+01    5.06968e-06


DD  step 43494999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       43495000    86990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16899e+04    6.06345e+04    4.04178e+04    3.65738e+03   -9.47840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94174e+04    3.38679e+05    9.19443e+05   -5.64030e+04   -7.06492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93016e+04   -5.68756e+06    1.12646e+06   -4.56110e+06    6.46950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08785e+02   -2.12483e+02    2.57094e+01    4.95907e-06


DD  step 43499999  vol min/aver 0.674  load imb.: force  2.1%  pme mesh/force 0.573
           Step           Time
       43500000    87000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17275e+04    6.03947e+04    3.99855e+04    3.64525e+03   -9.32872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93916e+04    3.38395e+05    9.16966e+05   -5.64840e+04   -7.06116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86932e+04   -5.68777e+06    1.13040e+06   -4.55737e+06    6.47070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.13093e+02   -1.01164e+01    4.99551e-06


DD  step 43504999  vol min/aver 0.683  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       43505000    87010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17591e+04    6.07281e+04    4.02556e+04    3.50304e+03   -9.45045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93974e+04    3.39224e+05    9.18480e+05   -5.63953e+04   -7.05449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95376e+04   -5.67745e+06    1.13186e+06   -4.54559e+06    6.47198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.12425e+02    5.31251e+01    5.00211e-06


DD  step 43509999  vol min/aver 0.711  load imb.: force  3.3%  pme mesh/force 0.595
           Step           Time
       43510000    87020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18720e+04    6.02880e+04    4.05861e+04    3.59509e+03   -9.51085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93243e+04    3.39167e+05    9.16440e+05   -5.64395e+04   -7.06213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94752e+04   -5.68734e+06    1.13014e+06   -4.55720e+06    6.47323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.12758e+02   -4.05254e+01    5.09600e-06


DD  step 43514999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       43515000    87030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17845e+04    6.09725e+04    4.01976e+04    3.55513e+03   -9.60143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92820e+04    3.38291e+05    9.14567e+05   -5.64539e+04   -7.05413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91045e+04   -5.68243e+06    1.13195e+06   -4.55048e+06    6.47445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.12866e+02   -3.43518e+01    4.95266e-06


DD  step 43519999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       43520000    87040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20482e+04    6.04413e+04    4.04768e+04    3.71303e+03   -9.42656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94127e+04    3.38548e+05    9.22002e+05   -5.65083e+04   -7.06765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95927e+04   -5.68735e+06    1.13186e+06   -4.55549e+06    6.47570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.13277e+02    6.14460e+01    5.01766e-06


DD  step 43524999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       43525000    87050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19439e+04    6.01034e+04    4.03509e+04    3.60626e+03   -9.19273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94587e+04    3.38989e+05    9.18833e+05   -5.64043e+04   -7.05926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94281e+04   -5.68214e+06    1.12967e+06   -4.55247e+06    6.47701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.12493e+02    8.18727e+00    4.92113e-06


DD  step 43529999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.589
           Step           Time
       43530000    87060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    6.15668e+04    4.01275e+04    3.53291e+03   -9.42092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92219e+04    3.38073e+05    9.13064e+05   -5.64633e+04   -7.05794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91821e+04   -5.68717e+06    1.12846e+06   -4.55872e+06    6.47835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.12937e+02   -7.48025e+01    5.07318e-06


DD  step 43534999  vol min/aver 0.661  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       43535000    87070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22700e+04    6.11045e+04    4.04058e+04    3.65051e+03   -9.45731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93942e+04    3.38404e+05    9.16668e+05   -5.64455e+04   -7.05619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96170e+04   -5.68058e+06    1.13143e+06   -4.54915e+06    6.47962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.12803e+02   -2.96544e+01    4.93752e-06


DD  step 43539999  vol min/aver 0.671  load imb.: force  5.2%  pme mesh/force 0.595
           Step           Time
       43540000    87080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19655e+04    6.04592e+04    4.05900e+04    3.80529e+03   -9.40011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94170e+04    3.38902e+05    9.18783e+05   -5.65071e+04   -7.06403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92396e+04   -5.68677e+06    1.13219e+06   -4.55459e+06    6.48083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10356e+02   -2.13267e+02    2.12502e+01    4.99223e-06


DD  step 43544999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       43545000    87090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18401e+04    6.02948e+04    4.01851e+04    3.71661e+03   -9.38574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92260e+04    3.40063e+05    9.18681e+05   -5.64353e+04   -7.05973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88299e+04   -5.68272e+06    1.13028e+06   -4.55244e+06    6.48208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.12726e+02    1.68242e+01    5.08658e-06


DD  step 43549999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       43550000    87100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    6.06139e+04    4.07321e+04    3.52536e+03   -9.40481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93414e+04    3.38967e+05    9.17006e+05   -5.64824e+04   -7.06039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93536e+04   -5.68501e+06    1.13155e+06   -4.55346e+06    6.48338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.13081e+02    7.73138e+00    4.93884e-06


DD  step 43554999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.599
           Step           Time
       43555000    87110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19401e+04    6.08474e+04    4.04790e+04    3.63270e+03   -9.68824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92640e+04    3.39493e+05    9.15717e+05   -5.64749e+04   -7.05908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89672e+04   -5.68490e+06    1.13239e+06   -4.55251e+06    6.48463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.13024e+02   -1.03441e+01    4.94332e-06


DD  step 43559999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       43560000    87120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22361e+04    6.13872e+04    4.04092e+04    3.62568e+03   -9.40284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91883e+04    3.39301e+05    9.09855e+05   -5.64875e+04   -7.05067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90044e+04   -5.68155e+06    1.13268e+06   -4.54887e+06    6.48590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.13120e+02   -8.74069e+01    4.94285e-06


DD  step 43564999  vol min/aver 0.667  load imb.: force  3.8%  pme mesh/force 0.581
           Step           Time
       43565000    87130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15697e+04    6.05726e+04    4.03317e+04    3.72746e+03   -9.67149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91415e+04    3.39872e+05    9.18426e+05   -5.64499e+04   -7.05868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92115e+04   -5.68195e+06    1.12907e+06   -4.55288e+06    6.48710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.12836e+02    3.78956e+01    5.07519e-06

Writing checkpoint, step 43566850 at Mon Jan 16 15:04:29 2023



DD  step 43569999  vol min/aver 0.673  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       43570000    87140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18545e+04    6.06693e+04    4.02279e+04    3.71149e+03   -9.58195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90692e+04    3.39066e+05    9.13560e+05   -5.64334e+04   -7.05991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88135e+04   -5.68895e+06    1.13234e+06   -4.55661e+06    6.48840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.12712e+02   -7.79940e+01    5.02918e-06


DD  step 43574999  vol min/aver 0.676  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       43575000    87150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20577e+04    6.08676e+04    4.00988e+04    3.68131e+03   -9.59743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92343e+04    3.39998e+05    9.17277e+05   -5.64366e+04   -7.06141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92308e+04   -5.68500e+06    1.13127e+06   -4.55373e+06    6.48982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.12736e+02    2.55046e+00    4.92295e-06


DD  step 43579999  vol min/aver 0.684  load imb.: force  3.9%  pme mesh/force 0.565
           Step           Time
       43580000    87160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22239e+04    6.05531e+04    4.02928e+04    3.68800e+03   -9.52321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93915e+04    3.39896e+05    9.13379e+05   -5.64481e+04   -7.05841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90703e+04   -5.68589e+06    1.13001e+06   -4.55587e+06    6.49100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.12823e+02   -6.72415e+01    5.00553e-06


DD  step 43584999  vol min/aver 0.685  load imb.: force  5.8%  pme mesh/force 0.601
           Step           Time
       43585000    87170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20345e+04    6.07521e+04    4.01718e+04    3.58865e+03   -9.63047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91810e+04    3.38982e+05    9.16870e+05   -5.65550e+04   -7.06226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88601e+04   -5.68801e+06    1.13126e+06   -4.55675e+06    6.49223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.13628e+02    9.03589e+00    5.02582e-06


DD  step 43589999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       43590000    87180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14348e+04    6.09476e+04    4.03923e+04    3.93701e+03   -9.45301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93885e+04    3.40312e+05    9.15252e+05   -5.64258e+04   -7.05634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92317e+04   -5.68132e+06    1.13203e+06   -4.54929e+06    6.49346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10312e+02   -2.12655e+02   -9.68488e+00    4.92057e-06


DD  step 43594999  vol min/aver 0.675  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       43595000    87190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20929e+04    6.08783e+04    4.04568e+04    3.73682e+03   -9.60833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93102e+04    3.39335e+05    9.09899e+05   -5.64623e+04   -7.04906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92353e+04   -5.68019e+06    1.12852e+06   -4.55167e+06    6.49477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09350e+02   -2.12930e+02   -6.53659e+01    5.06489e-06


DD  step 43599999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       43600000    87200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19198e+04    6.08629e+04    4.01824e+04    3.61529e+03   -9.48848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92912e+04    3.39588e+05    9.14010e+05   -5.64294e+04   -7.05344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89595e+04   -5.68093e+06    1.13140e+06   -4.54954e+06    6.49599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.12682e+02   -1.74592e+01    4.98509e-06


DD  step 43604999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       43605000    87210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16715e+04    6.09869e+04    4.01903e+04    3.60253e+03   -9.52347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94156e+04    3.39293e+05    9.15177e+05   -5.64517e+04   -7.05749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89405e+04   -5.68419e+06    1.13083e+06   -4.55336e+06    6.49726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.12850e+02   -9.56958e+00    5.01248e-06


DD  step 43609999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       43610000    87220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17007e+04    6.10068e+04    4.01668e+04    3.78252e+03   -9.38568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92912e+04    3.38180e+05    9.13786e+05   -5.63961e+04   -7.05441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89489e+04   -5.68333e+06    1.13101e+06   -4.55232e+06    6.49854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.12431e+02   -5.87390e+01    4.95909e-06


DD  step 43614999  vol min/aver 0.656  load imb.: force  2.9%  pme mesh/force 0.570
           Step           Time
       43615000    87230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20673e+04    6.07085e+04    4.03247e+04    3.72864e+03   -9.42891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91973e+04    3.40020e+05    9.16972e+05   -5.64663e+04   -7.05988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94937e+04   -5.68326e+06    1.13085e+06   -4.55242e+06    6.49984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.12960e+02    2.09772e+01    4.96834e-06


DD  step 43619999  vol min/aver 0.653  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       43620000    87240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19178e+04    6.08143e+04    4.05755e+04    3.67072e+03   -9.34524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92472e+04    3.39388e+05    9.15225e+05   -5.64278e+04   -7.05534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88361e+04   -5.68144e+06    1.13114e+06   -4.55030e+06    6.50109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.12670e+02   -6.52173e+00    4.98912e-06


DD  step 43624999  vol min/aver 0.676  load imb.: force  3.6%  pme mesh/force 0.590
           Step           Time
       43625000    87250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26621e+04    6.08307e+04    4.02892e+04    3.57805e+03   -9.70503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91104e+04    3.38674e+05    9.11888e+05   -5.64149e+04   -7.05160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94381e+04   -5.68125e+06    1.12899e+06   -4.55227e+06    6.50236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09479e+02   -2.12573e+02   -9.18860e+01    5.00399e-06


DD  step 43629999  vol min/aver 0.675  load imb.: force  5.4%  pme mesh/force 0.602
           Step           Time
       43630000    87260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16926e+04    6.15758e+04    4.03699e+04    3.68028e+03   -9.58023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91620e+04    3.38572e+05    9.15222e+05   -5.64988e+04   -7.05439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94373e+04   -5.68076e+06    1.13301e+06   -4.54775e+06    6.50360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.13205e+02    1.88807e+01    4.88546e-06


DD  step 43634999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       43635000    87270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21229e+04    6.04178e+04    4.04692e+04    3.79140e+03   -9.65794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90647e+04    3.38748e+05    9.18825e+05   -5.64369e+04   -7.06268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91863e+04   -5.68615e+06    1.12809e+06   -4.55806e+06    6.50488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.12739e+02   -1.73346e+01    5.02862e-06


DD  step 43639999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       43640000    87280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19752e+04    5.98221e+04    4.02684e+04    3.63487e+03   -9.44761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92694e+04    3.38608e+05    9.18142e+05   -5.64438e+04   -7.06146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93932e+04   -5.68624e+06    1.12803e+06   -4.55821e+06    6.50620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.12791e+02   -2.02287e+01    5.02634e-06


DD  step 43644999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       43645000    87290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21780e+04    6.07255e+04    4.01997e+04    3.63473e+03   -9.52379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93364e+04    3.39392e+05    9.16174e+05   -5.63580e+04   -7.05767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94869e+04   -5.68242e+06    1.12702e+06   -4.55540e+06    6.50757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08940e+02   -2.12144e+02   -2.98588e+01    4.97677e-06


DD  step 43649999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       43650000    87300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21544e+04    6.02225e+04    4.00752e+04    3.38548e+03   -9.46252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92951e+04    3.39164e+05    9.18023e+05   -5.64194e+04   -7.06271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90229e+04   -5.68725e+06    1.13169e+06   -4.55556e+06    6.50869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.12607e+02   -4.78772e+00    4.93497e-06


DD  step 43654999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       43655000    87310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20135e+04    6.09058e+04    4.02699e+04    3.51019e+03   -9.57463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91132e+04    3.38919e+05    9.17263e+05   -5.64550e+04   -7.05873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90173e+04   -5.68374e+06    1.12888e+06   -4.55487e+06    6.50997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.12875e+02   -9.62790e+00    4.93167e-06


DD  step 43659999  vol min/aver 0.670  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       43660000    87320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20462e+04    6.08036e+04    4.03366e+04    3.67161e+03   -9.48661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94413e+04    3.39295e+05    9.14282e+05   -5.64900e+04   -7.05310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93698e+04   -5.67983e+06    1.12986e+06   -4.54997e+06    6.51126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.13138e+02   -1.96032e+01    5.03154e-06


DD  step 43664999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       43665000    87330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23997e+04    6.03075e+04    4.04254e+04    3.60755e+03   -9.60789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92174e+04    3.39349e+05    9.15050e+05   -5.64910e+04   -7.05894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93008e+04   -5.68538e+06    1.13190e+06   -4.55349e+06    6.51244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.13146e+02   -7.61685e+01    4.96774e-06


DD  step 43669999  vol min/aver 0.667  load imb.: force  2.2%  pme mesh/force 0.584
           Step           Time
       43670000    87340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17469e+04    6.03186e+04    4.03258e+04    3.65395e+03   -9.50592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92886e+04    3.39452e+05    9.17316e+05   -5.64258e+04   -7.05660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94869e+04   -5.68094e+06    1.13273e+06   -4.54821e+06    6.51373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.12655e+02    3.99407e+01    4.99122e-06


DD  step 43674999  vol min/aver 0.684  load imb.: force  6.5%  pme mesh/force 0.630
           Step           Time
       43675000    87350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20684e+04    6.06405e+04    4.06353e+04    3.53177e+03   -9.63525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92519e+04    3.39320e+05    9.18343e+05   -5.64217e+04   -7.06192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92257e+04   -5.68496e+06    1.13216e+06   -4.55280e+06    6.51497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10347e+02   -2.12624e+02   -1.81890e+01    5.11355e-06


DD  step 43679999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.594
           Step           Time
       43680000    87360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19198e+04    6.13717e+04    4.01985e+04    3.59960e+03   -9.42427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90219e+04    3.39487e+05    9.17742e+05   -5.64400e+04   -7.05594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89924e+04   -5.67947e+06    1.13217e+06   -4.54730e+06    6.51632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.12762e+02    9.23506e+00    4.99440e-06


DD  step 43684999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       43685000    87370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17451e+04    6.11565e+04    4.05206e+04    3.76777e+03   -9.54233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92858e+04    3.39934e+05    9.19022e+05   -5.64411e+04   -7.05776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92623e+04   -5.67905e+06    1.13169e+06   -4.54736e+06    6.51758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.12770e+02    8.20972e+01    5.08372e-06


DD  step 43689999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       43690000    87380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20357e+04    6.06433e+04    4.04203e+04    3.62915e+03   -9.44795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93345e+04    3.39294e+05    9.16714e+05   -5.64603e+04   -7.05982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90028e+04   -5.68466e+06    1.13213e+06   -4.55253e+06    6.51888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.12915e+02   -2.47986e-01    4.99108e-06


DD  step 43694999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       43695000    87390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18514e+04    6.09218e+04    4.05511e+04    3.67008e+03   -9.62852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91889e+04    3.39754e+05    9.15887e+05   -5.64490e+04   -7.05742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91640e+04   -5.68250e+06    1.12711e+06   -4.55540e+06    6.52023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.12829e+02   -3.29093e+01    4.95541e-06


DD  step 43699999  vol min/aver 0.672  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       43700000    87400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18407e+04    6.10879e+04    4.06267e+04    3.69314e+03   -9.57684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96437e+04    3.39667e+05    9.18961e+05   -5.64479e+04   -7.06261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91468e+04   -5.68397e+06    1.12971e+06   -4.55426e+06    6.52152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.12821e+02    2.61669e+01    5.04546e-06


DD  step 43704999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       43705000    87410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22747e+04    6.01538e+04    4.02318e+04    3.55341e+03   -9.52842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90911e+04    3.38865e+05    9.10621e+05   -5.65249e+04   -7.05594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92874e+04   -5.68792e+06    1.12833e+06   -4.55959e+06    6.52263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.13401e+02   -1.23250e+02    5.00160e-06


DD  step 43709999  vol min/aver 0.677  load imb.: force  2.6%  pme mesh/force 0.570
           Step           Time
       43710000    87420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16473e+04    6.14953e+04    4.02475e+04    3.58572e+03   -9.60491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91379e+04    3.39967e+05    9.20058e+05   -5.64931e+04   -7.06441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91399e+04   -5.68523e+06    1.13374e+06   -4.55149e+06    6.52392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10781e+02   -2.13162e+02    5.34033e+01    5.00002e-06


DD  step 43714999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       43715000    87430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16861e+04    6.05831e+04    4.05778e+04    3.58104e+03   -9.70752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92770e+04    3.39095e+05    9.07882e+05   -5.64442e+04   -7.04313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94666e+04   -5.67714e+06    1.13193e+06   -4.54520e+06    6.52508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.12793e+02   -9.11296e+01    5.09226e-06


DD  step 43719999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       43720000    87440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16320e+04    6.05500e+04    4.03808e+04    3.53513e+03   -9.47502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92717e+04    3.39504e+05    9.17216e+05   -5.63996e+04   -7.05942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93771e+04   -5.68383e+06    1.13147e+06   -4.55236e+06    6.52637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.12458e+02   -3.02406e+00    5.05238e-06


DD  step 43724999  vol min/aver 0.692  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       43725000    87450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17509e+04    5.98680e+04    4.01361e+04    3.59100e+03   -9.45983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91836e+04    3.39618e+05    9.21661e+05   -5.64571e+04   -7.06849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90466e+04   -5.68956e+06    1.12879e+06   -4.56077e+06    6.52769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.12891e+02    3.24394e+01    5.04230e-06


DD  step 43729999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       43730000    87460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16262e+04    6.07574e+04    4.01937e+04    3.51638e+03   -9.56418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92817e+04    3.39000e+05    9.21472e+05   -5.63882e+04   -7.06136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94922e+04   -5.68197e+06    1.13536e+06   -4.54661e+06    6.52891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11225e+02   -2.12372e+02    5.94779e+01    5.02642e-06


DD  step 43734999  vol min/aver 0.672  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       43735000    87470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18569e+04    6.07296e+04    4.03703e+04    3.72360e+03   -9.46721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91492e+04    3.39350e+05    9.18339e+05   -5.64924e+04   -7.06267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93480e+04   -5.68577e+06    1.13395e+06   -4.55182e+06    6.53019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.13157e+02    1.52390e+01    5.04819e-06


DD  step 43739999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       43740000    87480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17986e+04    6.13061e+04    4.02674e+04    3.62415e+03   -9.69383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92084e+04    3.38828e+05    9.19949e+05   -5.64895e+04   -7.06446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94163e+04   -5.68625e+06    1.13068e+06   -4.55557e+06    6.53155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.13134e+02    5.03011e+01    5.13724e-06

Writing checkpoint, step 43743000 at Mon Jan 16 15:19:29 2023



DD  step 43744999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       43745000    87490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23418e+04    6.07887e+04    4.03020e+04    3.72695e+03   -9.42605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93770e+04    3.38589e+05    9.19594e+05   -5.64887e+04   -7.06255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96272e+04   -5.68412e+06    1.13391e+06   -4.55022e+06    6.53277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.13129e+02    5.33081e+01    4.96425e-06


DD  step 43749999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       43750000    87500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20044e+04    6.03067e+04    4.03262e+04    3.69536e+03   -9.43330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91029e+04    3.38673e+05    9.16054e+05   -5.64551e+04   -7.05454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90932e+04   -5.68117e+06    1.13491e+06   -4.54626e+06    6.53399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.12876e+02    6.53073e+00    5.06605e-06


DD  step 43754999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       43755000    87510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21696e+04    6.10174e+04    4.02411e+04    3.75593e+03   -9.68108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92456e+04    3.38748e+05    9.13466e+05   -5.63502e+04   -7.05372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91553e+04   -5.68196e+06    1.13178e+06   -4.55018e+06    6.53534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.12086e+02   -8.17927e+01    4.95572e-06


DD  step 43759999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       43760000    87520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19167e+04    6.12191e+04    4.04555e+04    3.64017e+03   -9.65473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95543e+04    3.38518e+05    9.17581e+05   -5.64579e+04   -7.06210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91579e+04   -5.68617e+06    1.13222e+06   -4.55396e+06    6.53662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.12897e+02   -2.20235e+00    5.04357e-06


DD  step 43764999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       43765000    87530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21681e+04    6.06739e+04    4.02697e+04    3.66171e+03   -9.51240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92239e+04    3.38836e+05    9.15480e+05   -5.64013e+04   -7.05693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90856e+04   -5.68345e+06    1.12907e+06   -4.55438e+06    6.53796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.12470e+02   -2.19035e+01    5.03997e-06


DD  step 43769999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.593
           Step           Time
       43770000    87540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17109e+04    6.06717e+04    4.01497e+04    3.57595e+03   -9.49391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91971e+04    3.39657e+05    9.18436e+05   -5.65097e+04   -7.06376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93782e+04   -5.68699e+06    1.13123e+06   -4.55576e+06    6.53919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.13287e+02    4.91500e+01    4.94034e-06


DD  step 43774999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       43775000    87550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18859e+04    6.03032e+04    4.03287e+04    3.47655e+03   -9.53361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90408e+04    3.39037e+05    9.18787e+05   -5.65773e+04   -7.06422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91573e+04   -5.68832e+06    1.12918e+06   -4.55914e+06    6.54041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.13797e+02    2.95698e+01    5.00787e-06


DD  step 43779999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       43780000    87560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17435e+04    6.05147e+04    4.07023e+04    3.65156e+03   -9.61864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93515e+04    3.39717e+05    9.20227e+05   -5.64882e+04   -7.06176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88979e+04   -5.68306e+06    1.13255e+06   -4.55051e+06    6.54168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10455e+02   -2.13125e+02    5.70729e+01    5.00774e-06


DD  step 43784999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       43785000    87570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13731e+04    6.10211e+04    4.03030e+04    3.67752e+03   -9.56917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93078e+04    3.39157e+05    9.16568e+05   -5.64394e+04   -7.05822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91149e+04   -5.68371e+06    1.13302e+06   -4.55069e+06    6.54291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.12757e+02    1.28471e+01    5.00099e-06


DD  step 43789999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       43790000    87580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20724e+04    6.08981e+04    4.07647e+04    3.69056e+03   -9.57026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91588e+04    3.39428e+05    9.16695e+05   -5.65015e+04   -7.06031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96204e+04   -5.68405e+06    1.13069e+06   -4.55337e+06    6.54429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.13225e+02    2.22040e+01    5.06019e-06


DD  step 43794999  vol min/aver 0.681  load imb.: force  3.7%  pme mesh/force 0.595
           Step           Time
       43795000    87590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16480e+04    6.08823e+04    4.05954e+04    3.70043e+03   -9.49374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93512e+04    3.39430e+05    9.19282e+05   -5.65244e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95629e+04   -5.68314e+06    1.12811e+06   -4.55503e+06    6.54556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09239e+02   -2.13398e+02    6.50023e+01    5.00193e-06


DD  step 43799999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.594
           Step           Time
       43800000    87600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18208e+04    6.07351e+04    4.02295e+04    3.70839e+03   -9.54146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92082e+04    3.38777e+05    9.17214e+05   -5.64145e+04   -7.06055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92019e+04   -5.68562e+06    1.13103e+06   -4.55459e+06    6.54673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.12570e+02   -2.88254e+01    4.98726e-06


DD  step 43804999  vol min/aver 0.662  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       43805000    87610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19103e+04    5.99913e+04    4.04943e+04    3.75854e+03   -9.62573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92916e+04    3.38438e+05    9.15836e+05   -5.64880e+04   -7.06159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92352e+04   -5.68875e+06    1.12973e+06   -4.55902e+06    6.54798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.13123e+02   -3.32550e+01    4.97074e-06


DD  step 43809999  vol min/aver 0.684  load imb.: force  2.2%  pme mesh/force 0.572
           Step           Time
       43810000    87620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24522e+04    6.07950e+04    4.05611e+04    3.62722e+03   -9.58477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92175e+04    3.37953e+05    9.20122e+05   -5.64722e+04   -7.06070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94839e+04   -5.68254e+06    1.12936e+06   -4.55319e+06    6.54934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.13004e+02    3.00834e+01    4.99473e-06


DD  step 43814999  vol min/aver 0.664  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       43815000    87630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19890e+04    6.14645e+04    4.03090e+04    3.57375e+03   -9.36044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94531e+04    3.39073e+05    9.14033e+05   -5.64557e+04   -7.04912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92812e+04   -5.67576e+06    1.13110e+06   -4.54465e+06    6.55061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.12880e+02   -9.24026e-01    5.00988e-06


DD  step 43819999  vol min/aver 0.687  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
       43820000    87640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20806e+04    6.08094e+04    4.03670e+04    3.64305e+03   -9.39357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91748e+04    3.38158e+05    9.12240e+05   -5.64138e+04   -7.05370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91245e+04   -5.68392e+06    1.13217e+06   -4.55175e+06    6.55181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.12565e+02   -8.29104e+01    4.91826e-06


DD  step 43824999  vol min/aver 0.701  load imb.: force  3.5%  pme mesh/force 0.578
           Step           Time
       43825000    87650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21367e+04    6.02299e+04    3.98714e+04    3.62316e+03   -9.52520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92713e+04    3.39245e+05    9.13832e+05   -5.64496e+04   -7.05503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91416e+04   -5.68366e+06    1.13238e+06   -4.55127e+06    6.55306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.12834e+02   -6.00837e+01    4.99746e-06


DD  step 43829999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       43830000    87660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12610e+04    6.03169e+04    4.04288e+04    3.64706e+03   -9.52741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94590e+04    3.39724e+05    9.20475e+05   -5.65344e+04   -7.06593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91102e+04   -5.68757e+06    1.12847e+06   -4.55910e+06    6.55438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.13473e+02    5.91437e+01    4.92813e-06


DD  step 43834999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       43835000    87670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18711e+04    6.07799e+04    4.00298e+04    3.65319e+03   -9.54612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93539e+04    3.39475e+05    9.12744e+05   -5.63806e+04   -7.05166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89390e+04   -5.68074e+06    1.13124e+06   -4.54950e+06    6.55559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.12315e+02   -2.97794e+01    4.96980e-06


DD  step 43839999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       43840000    87680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20532e+04    6.09609e+04    4.03477e+04    3.54190e+03   -9.50770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90871e+04    3.38453e+05    9.13268e+05   -5.64117e+04   -7.05282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94498e+04   -5.68158e+06    1.13004e+06   -4.55153e+06    6.55690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.12548e+02   -8.19940e+01    5.03268e-06


DD  step 43844999  vol min/aver 0.697  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       43845000    87690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25868e+04    6.10218e+04    4.02472e+04    3.39558e+03   -9.43676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91466e+04    3.37881e+05    9.15629e+05   -5.65169e+04   -7.05550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88447e+04   -5.68270e+06    1.13194e+06   -4.55077e+06    6.55826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.13341e+02   -2.32880e-01    4.95851e-06


DD  step 43849999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       43850000    87700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21471e+04    6.09423e+04    4.01866e+04    3.66529e+03   -9.38093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93791e+04    3.38896e+05    9.17579e+05   -5.65268e+04   -7.05693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89380e+04   -5.68110e+06    1.13146e+06   -4.54964e+06    6.55950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.13416e+02    2.26655e+01    4.98587e-06


DD  step 43854999  vol min/aver 0.675  load imb.: force  2.6%  pme mesh/force 0.588
           Step           Time
       43855000    87710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18949e+04    6.06488e+04    4.01888e+04    3.65912e+03   -9.32256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91850e+04    3.38983e+05    9.14181e+05   -5.64967e+04   -7.05305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90586e+04   -5.68107e+06    1.13029e+06   -4.55078e+06    6.56075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.13189e+02    9.09981e+00    5.00453e-06


DD  step 43859999  vol min/aver 0.659  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       43860000    87720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18351e+04    6.03111e+04    4.01445e+04    3.53734e+03   -9.54053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93085e+04    3.39299e+05    9.17233e+05   -5.65609e+04   -7.06310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91866e+04   -5.68834e+06    1.12913e+06   -4.55921e+06    6.56206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.13673e+02   -6.20341e+00    4.98580e-06


DD  step 43864999  vol min/aver 0.716  load imb.: force  3.8%  pme mesh/force 0.605
           Step           Time
       43865000    87730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19388e+04    6.07394e+04    4.04663e+04    3.73316e+03   -9.57748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91997e+04    3.39533e+05    9.19148e+05   -5.64342e+04   -7.06270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93130e+04   -5.68465e+06    1.13248e+06   -4.55217e+06    6.56338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.12718e+02   -2.30138e+00    5.06907e-06


DD  step 43869999  vol min/aver 0.706  load imb.: force  3.6%  pme mesh/force 0.592
           Step           Time
       43870000    87740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22084e+04    6.09725e+04    4.03738e+04    3.62765e+03   -9.71177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92061e+04    3.38983e+05    9.17833e+05   -5.64324e+04   -7.06207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93026e+04   -5.68570e+06    1.13118e+06   -4.55452e+06    6.56459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.12704e+02   -6.19431e-01    4.84252e-06


DD  step 43874999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       43875000    87750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17342e+04    6.08743e+04    4.03220e+04    3.64488e+03   -9.50237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95370e+04    3.39467e+05    9.15352e+05   -5.65364e+04   -7.05923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90539e+04   -5.68529e+06    1.13046e+06   -4.55483e+06    6.56596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.13488e+02    4.01088e+01    4.97762e-06


DD  step 43879999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       43880000    87760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.09134e+04    4.01602e+04    3.49590e+03   -9.60230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91784e+04    3.38839e+05    9.13117e+05   -5.63372e+04   -7.05368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92986e+04   -5.68265e+06    1.12952e+06   -4.55313e+06    6.56714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.11989e+02   -9.48647e+01    5.00172e-06


DD  step 43884999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       43885000    87770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16359e+04    5.98868e+04    4.01906e+04    3.65536e+03   -9.44072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94612e+04    3.40029e+05    9.17055e+05   -5.64430e+04   -7.06441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90592e+04   -5.68932e+06    1.13072e+06   -4.55860e+06    6.56840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.12784e+02   -2.35955e+01    5.03029e-06


DD  step 43889999  vol min/aver 0.672  load imb.: force  4.3%  pme mesh/force 0.596
           Step           Time
       43890000    87780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20790e+04    6.03618e+04    4.04716e+04    3.74030e+03   -9.62254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93611e+04    3.39465e+05    9.13141e+05   -5.65052e+04   -7.05589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91069e+04   -5.68429e+06    1.12864e+06   -4.55564e+06    6.56971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.13253e+02   -3.70384e+01    4.95164e-06


DD  step 43894999  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.594
           Step           Time
       43895000    87790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22833e+04    6.04154e+04    4.02533e+04    3.56575e+03   -9.39862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94811e+04    3.39374e+05    9.19098e+05   -5.65198e+04   -7.06319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91347e+04   -5.68550e+06    1.13050e+06   -4.55500e+06    6.57103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.13363e+02    5.50309e+01    4.99552e-06


DD  step 43899999  vol min/aver 0.706  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       43900000    87800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16854e+04    6.01341e+04    4.03834e+04    3.57438e+03   -9.53275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94459e+04    3.40235e+05    9.16547e+05   -5.64935e+04   -7.06001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91530e+04   -5.68488e+06    1.12828e+06   -4.55660e+06    6.57225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.13165e+02    1.59422e+01    4.93664e-06


DD  step 43904999  vol min/aver 0.703  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       43905000    87810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18604e+04    6.09359e+04    4.02279e+04    3.74549e+03   -9.39117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93896e+04    3.39555e+05    9.19280e+05   -5.64760e+04   -7.05861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92675e+04   -5.68021e+06    1.13078e+06   -4.54944e+06    6.57351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.13033e+02    7.21467e+01    5.03224e-06


DD  step 43909999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       43910000    87820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20666e+04    6.01748e+04    4.03545e+04    3.60292e+03   -9.48928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91935e+04    3.40096e+05    9.16950e+05   -5.64879e+04   -7.06378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89345e+04   -5.68838e+06    1.12870e+06   -4.55968e+06    6.57476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.13123e+02   -3.90108e+01    5.04108e-06


DD  step 43914999  vol min/aver 0.721  load imb.: force  4.7%  pme mesh/force 0.596
           Step           Time
       43915000    87830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19455e+04    6.08614e+04    4.02787e+04    3.59602e+03   -9.44439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92212e+04    3.39522e+05    9.14570e+05   -5.64688e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91346e+04   -5.68420e+06    1.13105e+06   -4.55314e+06    6.57602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.12979e+02   -1.54881e+01    5.05377e-06

Writing checkpoint, step 43919100 at Mon Jan 16 15:34:29 2023



DD  step 43919999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       43920000    87840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20940e+04    6.08899e+04    4.04373e+04    3.64035e+03   -9.45651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93129e+04    3.38245e+05    9.13772e+05   -5.65176e+04   -7.04881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92207e+04   -5.67717e+06    1.13205e+06   -4.54512e+06    6.57730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.13347e+02    9.57089e+00    5.03301e-06


DD  step 43924999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       43925000    87850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18084e+04    6.05749e+04    4.03768e+04    3.67645e+03   -9.56219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94747e+04    3.39995e+05    9.16760e+05   -5.64731e+04   -7.05432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92914e+04   -5.67840e+06    1.13444e+06   -4.54396e+06    6.57861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.13011e+02    4.03428e+01    5.02473e-06


DD  step 43929999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.598
           Step           Time
       43930000    87860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23082e+04    6.03348e+04    4.05867e+04    3.75594e+03   -9.62628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92611e+04    3.39522e+05    9.20867e+05   -5.65059e+04   -7.06814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90962e+04   -5.68854e+06    1.13318e+06   -4.55536e+06    6.57990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.13258e+02    4.54008e+01    5.00351e-06


DD  step 43934999  vol min/aver 0.721  load imb.: force  4.2%  pme mesh/force 0.599
           Step           Time
       43935000    87870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14597e+04    6.05912e+04    4.02580e+04    3.54109e+03   -9.49309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94571e+04    3.39925e+05    9.15113e+05   -5.65252e+04   -7.05962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92032e+04   -5.68609e+06    1.12999e+06   -4.55610e+06    6.58112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.13403e+02    2.74068e+00    5.00844e-06


DD  step 43939999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       43940000    87880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17311e+04    6.05545e+04    4.01015e+04    3.68259e+03   -9.41518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93077e+04    3.39405e+05    9.11854e+05   -5.64874e+04   -7.05431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92513e+04   -5.68433e+06    1.12979e+06   -4.55454e+06    6.58244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.13118e+02   -4.81918e+01    4.98851e-06


DD  step 43944999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       43945000    87890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20276e+04    6.04124e+04    4.04492e+04    3.66047e+03   -9.54744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91429e+04    3.38990e+05    9.14170e+05   -5.64968e+04   -7.05626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93684e+04   -5.68409e+06    1.13118e+06   -4.55290e+06    6.58367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.13190e+02   -4.92486e+01    4.99295e-06


DD  step 43949999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       43950000    87900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24914e+04    6.02149e+04    4.03861e+04    3.56763e+03   -9.68171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92383e+04    3.38951e+05    9.12589e+05   -5.64195e+04   -7.05279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89219e+04   -5.68253e+06    1.13148e+06   -4.55105e+06    6.58490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.12607e+02   -6.64875e+01    5.10539e-06


DD  step 43954999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.591
           Step           Time
       43955000    87910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15879e+04    6.07958e+04    4.05132e+04    3.58057e+03   -9.61947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94839e+04    3.39612e+05    9.16515e+05   -5.65262e+04   -7.05852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90317e+04   -5.68355e+06    1.12881e+06   -4.55474e+06    6.58627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.13411e+02    6.03348e+01    5.00768e-06


DD  step 43959999  vol min/aver 0.715  load imb.: force  2.2%  pme mesh/force 0.587
           Step           Time
       43960000    87920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20461e+04    6.05732e+04    4.03662e+04    3.53385e+03   -9.47550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94147e+04    3.38750e+05    9.19403e+05   -5.65574e+04   -7.06384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91525e+04   -5.68663e+06    1.13116e+06   -4.55547e+06    6.58753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.13647e+02    7.37904e+01    4.95869e-06


DD  step 43964999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.592
           Step           Time
       43965000    87930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22125e+04    6.01614e+04    4.04689e+04    3.55274e+03   -9.53202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90039e+04    3.38501e+05    9.11284e+05   -5.64550e+04   -7.05495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96036e+04   -5.68615e+06    1.13061e+06   -4.55554e+06    6.58872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.12874e+02   -1.07218e+02    5.14563e-06


DD  step 43969999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       43970000    87940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18715e+04    6.05088e+04    4.03079e+04    3.68582e+03   -9.54813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92471e+04    3.39756e+05    9.14419e+05   -5.64390e+04   -7.05626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90966e+04   -5.68335e+06    1.12833e+06   -4.55502e+06    6.59009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.12754e+02   -1.18029e+01    5.05369e-06


DD  step 43974999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       43975000    87950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21259e+04    6.04691e+04    3.99754e+04    3.58404e+03   -9.36804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89631e+04    3.38283e+05    9.20656e+05   -5.65223e+04   -7.06426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91943e+04   -5.68690e+06    1.13123e+06   -4.55567e+06    6.59133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.13382e+02    2.76622e+01    4.99163e-06


DD  step 43979999  vol min/aver 0.710  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       43980000    87960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14322e+04    6.08266e+04    4.01378e+04    3.65291e+03   -9.60677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92438e+04    3.39075e+05    9.19214e+05   -5.65209e+04   -7.06437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88446e+04   -5.68807e+06    1.12847e+06   -4.55960e+06    6.59268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.13371e+02    3.14268e+01    5.00521e-06


DD  step 43984999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       43985000    87970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17248e+04    6.11194e+04    4.05628e+04    3.68359e+03   -9.63637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92204e+04    3.38537e+05    9.18898e+05   -5.65350e+04   -7.06274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91672e+04   -5.68600e+06    1.13126e+06   -4.55475e+06    6.59390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.13478e+02    4.69772e+01    4.94703e-06


DD  step 43989999  vol min/aver 0.703  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       43990000    87980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17008e+04    6.10406e+04    4.04752e+04    3.74827e+03   -9.60045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91790e+04    3.38891e+05    9.19781e+05   -5.65140e+04   -7.06427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90046e+04   -5.68656e+06    1.12737e+06   -4.55919e+06    6.59524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.13319e+02    5.15087e+01    4.88751e-06


DD  step 43994999  vol min/aver 0.700  load imb.: force  2.2%  pme mesh/force 0.573
           Step           Time
       43995000    87990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21551e+04    6.10436e+04    4.02433e+04    3.63176e+03   -9.65423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92306e+04    3.38988e+05    9.14229e+05   -5.64275e+04   -7.05624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94019e+04   -5.68339e+06    1.13198e+06   -4.55141e+06    6.59653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.12668e+02   -1.13315e+01    5.16088e-06


DD  step 43999999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       44000000    88000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19776e+04    6.12687e+04    4.01572e+04    3.60885e+03   -9.52603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94016e+04    3.38478e+05    9.13472e+05   -5.64045e+04   -7.05394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90844e+04   -5.68243e+06    1.13166e+06   -4.55077e+06    6.59780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.12495e+02   -1.01305e+01    5.07829e-06


DD  step 44004999  vol min/aver 0.702  load imb.: force  2.6%  pme mesh/force 0.586
           Step           Time
       44005000    88010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15933e+04    6.12136e+04    4.00563e+04    3.55517e+03   -9.44673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94731e+04    3.39149e+05    9.20034e+05   -5.65199e+04   -7.06453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88850e+04   -5.68654e+06    1.12858e+06   -4.55796e+06    6.59912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.13363e+02    6.46538e+01    5.10056e-06


DD  step 44009999  vol min/aver 0.715  load imb.: force  3.7%  pme mesh/force 0.592
           Step           Time
       44010000    88020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15200e+04    6.04999e+04    4.04245e+04    3.61457e+03   -9.67199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92933e+04    3.39765e+05    9.21778e+05   -5.64515e+04   -7.06912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89396e+04   -5.68940e+06    1.13141e+06   -4.55799e+06    6.60034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.12848e+02    6.14622e+01    4.99333e-06


DD  step 44014999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       44015000    88030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    6.05494e+04    4.03595e+04    3.53566e+03   -9.47159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94290e+04    3.38891e+05    9.16121e+05   -5.63942e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90272e+04   -5.68348e+06    1.13094e+06   -4.55255e+06    6.60155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.12417e+02    4.13489e+00    4.96594e-06


DD  step 44019999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       44020000    88040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20457e+04    6.10117e+04    4.04043e+04    3.51950e+03   -9.62453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92254e+04    3.38537e+05    9.18804e+05   -5.64912e+04   -7.06114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89216e+04   -5.68478e+06    1.13279e+06   -4.55199e+06    6.60283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.13147e+02    3.43578e+01    5.13287e-06


DD  step 44024999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.567
           Step           Time
       44025000    88050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24365e+04    6.07519e+04    4.00674e+04    3.40165e+03   -9.67796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93186e+04    3.39202e+05    9.17692e+05   -5.64908e+04   -7.06274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89967e+04   -5.68704e+06    1.12914e+06   -4.55790e+06    6.60414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.13145e+02   -2.48734e+01    4.97812e-06


DD  step 44029999  vol min/aver 0.689  load imb.: force  4.0%  pme mesh/force 0.587
           Step           Time
       44030000    88060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17916e+04    6.12819e+04    4.02815e+04    3.53357e+03   -9.26933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91796e+04    3.38894e+05    9.19175e+05   -5.64684e+04   -7.06164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92627e+04   -5.68398e+06    1.13696e+06   -4.54702e+06    6.60535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11664e+02   -2.12976e+02    1.33196e+01    5.03496e-06


DD  step 44034999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       44035000    88070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24055e+04    6.07965e+04    4.00245e+04    3.54909e+03   -9.32555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90562e+04    3.39109e+05    9.15556e+05   -5.64227e+04   -7.05615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91980e+04   -5.68220e+06    1.12932e+06   -4.55288e+06    6.60671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.12631e+02   -5.66044e+01    4.99194e-06


DD  step 44039999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       44040000    88080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11864e+04    6.09978e+04    3.99086e+04    3.63506e+03   -9.45202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91712e+04    3.39192e+05    9.15375e+05   -5.63639e+04   -7.05672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93266e+04   -5.68375e+06    1.13421e+06   -4.54953e+06    6.60789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10911e+02   -2.12189e+02   -4.47169e+01    5.05684e-06


DD  step 44044999  vol min/aver 0.694  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
       44045000    88090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22811e+04    6.03521e+04    4.02239e+04    3.61556e+03   -9.59889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92272e+04    3.38854e+05    9.17597e+05   -5.64728e+04   -7.05995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91161e+04   -5.68476e+06    1.13157e+06   -4.55319e+06    6.60921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.13008e+02    2.76941e+00    5.03400e-06


DD  step 44049999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       44050000    88100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13911e+04    6.07709e+04    4.00420e+04    3.73014e+03   -9.40637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93146e+04    3.38933e+05    9.18985e+05   -5.64920e+04   -7.06537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86605e+04   -5.68944e+06    1.12923e+06   -4.56022e+06    6.61045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.13154e+02    3.69405e+01    4.87662e-06


DD  step 44054999  vol min/aver 0.689  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       44055000    88110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20145e+04    6.04841e+04    4.02574e+04    3.76518e+03   -9.34279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91733e+04    3.38410e+05    9.13345e+05   -5.64417e+04   -7.05576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92017e+04   -5.68490e+06    1.13184e+06   -4.55306e+06    6.61166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.12774e+02   -8.78880e+01    5.08498e-06


DD  step 44059999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       44060000    88120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18894e+04    6.09661e+04    4.01248e+04    3.76820e+03   -9.46940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93143e+04    3.38764e+05    9.17657e+05   -5.64960e+04   -7.05908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92313e+04   -5.68333e+06    1.12849e+06   -4.55485e+06    6.61306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.13184e+02    3.48080e+01    5.02671e-06


DD  step 44064999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       44065000    88130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20033e+04    6.12966e+04    4.00287e+04    3.52168e+03   -9.42673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90737e+04    3.38879e+05    9.17187e+05   -5.65129e+04   -7.05665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93098e+04   -5.68128e+06    1.13230e+06   -4.54899e+06    6.61424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.13311e+02    8.71606e+00    5.08408e-06


DD  step 44069999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       44070000    88140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18786e+04    6.08231e+04    4.03438e+04    3.65135e+03   -9.55322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90591e+04    3.39734e+05    9.12764e+05   -5.64326e+04   -7.05421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92156e+04   -5.68273e+06    1.13241e+06   -4.55031e+06    6.61550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.12706e+02   -5.19196e+01    4.97426e-06


DD  step 44074999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       44075000    88150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18119e+04    6.04023e+04    4.02841e+04    3.60850e+03   -9.34472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93008e+04    3.39600e+05    9.19718e+05   -5.64536e+04   -7.06515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92779e+04   -5.68694e+06    1.12984e+06   -4.55710e+06    6.61679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.12864e+02    1.72144e+01    5.04180e-06


DD  step 44079999  vol min/aver 0.722  load imb.: force  4.7%  pme mesh/force 0.596
           Step           Time
       44080000    88160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15942e+04    6.07721e+04    4.03218e+04    3.71365e+03   -9.50223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94080e+04    3.39858e+05    9.17850e+05   -5.64753e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90255e+04   -5.68633e+06    1.13296e+06   -4.55337e+06    6.61808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.13027e+02    2.33820e+01    5.01461e-06


DD  step 44084999  vol min/aver 0.710  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       44085000    88170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19153e+04    6.05872e+04    4.01734e+04    3.67827e+03   -9.43233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94951e+04    3.39467e+05    9.16351e+05   -5.64667e+04   -7.05595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94913e+04   -5.68069e+06    1.12795e+06   -4.55274e+06    6.61931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.12962e+02    3.58726e+01    5.00692e-06


DD  step 44089999  vol min/aver 0.705  load imb.: force  6.2%  pme mesh/force 0.607
           Step           Time
       44090000    88180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17275e+04    6.04676e+04    4.03399e+04    3.65349e+03   -9.55488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93371e+04    3.38956e+05    9.14484e+05   -5.64157e+04   -7.05469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92504e+04   -5.68245e+06    1.12704e+06   -4.55541e+06    6.62053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08944e+02   -2.12579e+02   -5.11866e+01    5.02826e-06


DD  step 44094999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       44095000    88190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16282e+04    6.07322e+04    4.03570e+04    3.80699e+03   -9.59247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92736e+04    3.40021e+05    9.22188e+05   -5.65076e+04   -7.06630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89105e+04   -5.68548e+06    1.12933e+06   -4.55615e+06    6.62188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.13271e+02    8.97272e+01    4.98799e-06

Writing checkpoint, step 44095350 at Mon Jan 16 15:49:29 2023



DD  step 44099999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.593
           Step           Time
       44100000    88200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18494e+04    6.07705e+04    4.06107e+04    3.66909e+03   -9.42924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91677e+04    3.39612e+05    9.16674e+05   -5.64568e+04   -7.06421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91062e+04   -5.68864e+06    1.13156e+06   -4.55708e+06    6.62307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.12888e+02   -4.03283e+01    5.06906e-06


DD  step 44104999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       44105000    88210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13536e+04    6.10152e+04    4.03278e+04    3.65985e+03   -9.58128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92115e+04    3.40175e+05    9.17138e+05   -5.64861e+04   -7.06494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94355e+04   -5.68869e+06    1.12823e+06   -4.56046e+06    6.62442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09270e+02   -2.13109e+02   -2.75737e+01    4.94058e-06


DD  step 44109999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       44110000    88220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18024e+04    6.07164e+04    4.02746e+04    3.56539e+03   -9.60992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94416e+04    3.40327e+05    9.15409e+05   -5.64896e+04   -7.05758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93540e+04   -5.68279e+06    1.13051e+06   -4.55228e+06    6.62559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.13136e+02    1.87947e+01    5.03729e-06


DD  step 44114999  vol min/aver 0.696  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       44115000    88230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12995e+04    6.05176e+04    4.02186e+04    3.63195e+03   -9.46910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92702e+04    3.39911e+05    9.17478e+05   -5.64849e+04   -7.05986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88742e+04   -5.68462e+06    1.13069e+06   -4.55393e+06    6.62686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.13100e+02   -1.88244e+01    4.92723e-06


DD  step 44119999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.586
           Step           Time
       44120000    88240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21269e+04    6.06821e+04    4.03816e+04    3.64412e+03   -9.63908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93449e+04    3.39856e+05    9.17971e+05   -5.65048e+04   -7.06007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89917e+04   -5.68322e+06    1.13076e+06   -4.55245e+06    6.62804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.13250e+02    6.34462e+01    4.99374e-06


DD  step 44124999  vol min/aver 0.695  load imb.: force  3.6%  pme mesh/force 0.589
           Step           Time
       44125000    88250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23193e+04    6.10444e+04    4.02343e+04    3.64695e+03   -9.64240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90764e+04    3.39113e+05    9.18978e+05   -5.64916e+04   -7.05976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92611e+04   -5.68222e+06    1.13141e+06   -4.55081e+06    6.62936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.13151e+02    1.05977e+01    4.99949e-06


DD  step 44129999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       44130000    88260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17777e+04    6.03735e+04    4.02877e+04    3.56059e+03   -9.44047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91973e+04    3.40410e+05    9.16320e+05   -5.65714e+04   -7.05943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93472e+04   -5.68417e+06    1.12896e+06   -4.55521e+06    6.63063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09472e+02   -2.13752e+02    8.97363e+00    5.02300e-06


DD  step 44134999  vol min/aver 0.695  load imb.: force  3.6%  pme mesh/force 0.574
           Step           Time
       44135000    88270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20305e+04    5.98977e+04    4.02622e+04    3.54051e+03   -9.52616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93256e+04    3.40191e+05    9.17960e+05   -5.64774e+04   -7.06490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88750e+04   -5.68882e+06    1.13000e+06   -4.55881e+06    6.63184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.13043e+02   -3.17607e+01    4.92063e-06


DD  step 44139999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       44140000    88280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20202e+04    6.04226e+04    4.03607e+04    3.68033e+03   -9.49510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94293e+04    3.40715e+05    9.19532e+05   -5.65186e+04   -7.06217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90799e+04   -5.68294e+06    1.13009e+06   -4.55286e+06    6.63316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.13354e+02    7.55964e+01    5.05574e-06


DD  step 44144999  vol min/aver 0.705  load imb.: force  2.8%  pme mesh/force 0.593
           Step           Time
       44145000    88290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19132e+04    6.11112e+04    4.03301e+04    3.55009e+03   -9.42988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92435e+04    3.40120e+05    9.15772e+05   -5.65525e+04   -7.06080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92897e+04   -5.68545e+06    1.13325e+06   -4.55221e+06    6.63449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.13610e+02   -2.57717e+01    4.95867e-06


DD  step 44149999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.596
           Step           Time
       44150000    88300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20302e+04    6.04764e+04    4.05384e+04    3.71133e+03   -9.66577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91086e+04    3.40676e+05    9.15079e+05   -5.64871e+04   -7.05731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93193e+04   -5.68253e+06    1.12973e+06   -4.55280e+06    6.63568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.13117e+02   -2.41105e+01    5.06166e-06


DD  step 44154999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       44155000    88310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24427e+04    6.07131e+04    4.05068e+04    3.67913e+03   -9.50195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91755e+04    3.39629e+05    9.18670e+05   -5.65102e+04   -7.05752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93649e+04   -5.67935e+06    1.13313e+06   -4.54622e+06    6.63701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.13290e+02    3.19575e+01    5.03895e-06


DD  step 44159999  vol min/aver 0.698  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       44160000    88320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19285e+04    6.11866e+04    4.04194e+04    3.63934e+03   -9.59902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93277e+04    3.39924e+05    9.15263e+05   -5.64657e+04   -7.05779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89156e+04   -5.68325e+06    1.12984e+06   -4.55341e+06    6.63834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.12955e+02   -3.20041e+01    4.90638e-06


DD  step 44164999  vol min/aver 0.701  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       44165000    88330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14615e+04    6.09565e+04    4.07313e+04    3.63227e+03   -9.39090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93062e+04    3.38927e+05    9.17708e+05   -5.64406e+04   -7.06051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90223e+04   -5.68459e+06    1.13026e+06   -4.55433e+06    6.63947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.12766e+02    3.48664e+01    5.03678e-06


DD  step 44169999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.569
           Step           Time
       44170000    88340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15247e+04    6.07755e+04    4.02910e+04    3.66278e+03   -9.63576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94223e+04    3.39760e+05    9.17424e+05   -5.64642e+04   -7.06378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92461e+04   -5.68778e+06    1.12913e+06   -4.55864e+06    6.64084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.12944e+02   -8.49298e+00    4.92624e-06


DD  step 44174999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       44175000    88350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14429e+04    6.14454e+04    4.03216e+04    3.71967e+03   -9.62781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93953e+04    3.38589e+05    9.15364e+05   -5.64683e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.98026e+04   -5.68238e+06    1.12962e+06   -4.55276e+06    6.64211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.12975e+02   -4.31636e+01    5.03879e-06


DD  step 44179999  vol min/aver 0.678  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       44180000    88360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17992e+04    6.06176e+04    4.02747e+04    3.68530e+03   -9.48542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95119e+04    3.39654e+05    9.15838e+05   -5.64919e+04   -7.05716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94704e+04   -5.68229e+06    1.13166e+06   -4.55063e+06    6.64332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.13153e+02    5.29358e-01    5.00744e-06


DD  step 44184999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       44185000    88370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22750e+04    6.09322e+04    4.08422e+04    3.63842e+03   -9.57152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92216e+04    3.40988e+05    9.16896e+05   -5.64498e+04   -7.05680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91516e+04   -5.67887e+06    1.13292e+06   -4.54595e+06    6.64462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.12836e+02   -2.80693e+00    5.00284e-06


DD  step 44189999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       44190000    88380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18162e+04    6.05203e+04    4.03906e+04    3.64320e+03   -9.66362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91444e+04    3.40297e+05    9.15934e+05   -5.64322e+04   -7.06042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91341e+04   -5.68564e+06    1.13083e+06   -4.55480e+06    6.64583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.12703e+02   -3.27300e+01    4.99222e-06


DD  step 44194999  vol min/aver 0.690  load imb.: force  3.6%  pme mesh/force 0.607
           Step           Time
       44195000    88390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21443e+04    6.08771e+04    4.08112e+04    3.56408e+03   -9.84780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92409e+04    3.39750e+05    9.19881e+05   -5.64606e+04   -7.06002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.98651e+04   -5.68020e+06    1.12930e+06   -4.55089e+06    6.64717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.12917e+02    2.05435e+01    4.97284e-06


DD  step 44199999  vol min/aver 0.698  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       44200000    88400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20163e+04    6.15880e+04    4.03231e+04    3.74854e+03   -9.46156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93326e+04    3.38804e+05    9.18755e+05   -5.65081e+04   -7.06192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90879e+04   -5.68423e+06    1.13457e+06   -4.54966e+06    6.64835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11010e+02   -2.13275e+02    2.45121e+01    4.93118e-06


DD  step 44204999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       44205000    88410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18599e+04    6.03972e+04    4.04935e+04    3.55422e+03   -9.53879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93437e+04    3.38679e+05    9.15618e+05   -5.64131e+04   -7.05933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94768e+04   -5.68586e+06    1.13249e+06   -4.55336e+06    6.64955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.12559e+02    2.02309e+00    5.08300e-06


DD  step 44209999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       44210000    88420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17256e+04    6.05879e+04    4.03492e+04    3.60767e+03   -9.59907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93597e+04    3.39607e+05    9.20865e+05   -5.64748e+04   -7.06757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94942e+04   -5.68805e+06    1.13118e+06   -4.55687e+06    6.65085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.13024e+02    5.37118e+01    5.03710e-06


DD  step 44214999  vol min/aver 0.705  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       44215000    88430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18502e+04    6.10657e+04    4.04346e+04    3.70321e+03   -9.48036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92298e+04    3.40550e+05    9.16475e+05   -5.65214e+04   -7.05824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94667e+04   -5.68147e+06    1.13484e+06   -4.54663e+06    6.65218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11083e+02   -2.13375e+02    2.25433e+01    5.02053e-06


DD  step 44219999  vol min/aver 0.712  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       44220000    88440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16112e+04    6.18410e+04    4.06204e+04    3.74594e+03   -9.61200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92088e+04    3.39245e+05    9.21847e+05   -5.65144e+04   -7.06301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90900e+04   -5.68193e+06    1.13073e+06   -4.55120e+06    6.65347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.13322e+02    8.00914e+01    4.96882e-06


DD  step 44224999  vol min/aver 0.725  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       44225000    88450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21865e+04    6.09389e+04    4.01301e+04    3.66234e+03   -9.59240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89861e+04    3.39116e+05    9.20717e+05   -5.64593e+04   -7.06514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89974e+04   -5.68646e+06    1.13211e+06   -4.55434e+06    6.65467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10335e+02   -2.12907e+02    2.38945e+01    5.00726e-06


DD  step 44229999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       44230000    88460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16933e+04    6.09362e+04    4.01156e+04    3.67674e+03   -9.44386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94153e+04    3.39479e+05    9.14003e+05   -5.64511e+04   -7.05255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92049e+04   -5.67992e+06    1.13293e+06   -4.54700e+06    6.65590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.12845e+02    2.72786e+01    5.05463e-06


DD  step 44234999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.587
           Step           Time
       44235000    88470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21733e+04    6.15493e+04    4.02239e+04    3.55668e+03   -9.55945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91399e+04    3.39973e+05    9.17799e+05   -5.64913e+04   -7.06275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91601e+04   -5.68523e+06    1.13124e+06   -4.55399e+06    6.65721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10095e+02   -2.13149e+02    7.50832e+00    5.02348e-06


DD  step 44239999  vol min/aver 0.695  load imb.: force  3.4%  pme mesh/force 0.600
           Step           Time
       44240000    88480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23648e+04    6.07349e+04    4.04472e+04    3.76077e+03   -9.58670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93411e+04    3.40122e+05    9.19989e+05   -5.65514e+04   -7.06131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93116e+04   -5.68138e+06    1.13233e+06   -4.54905e+06    6.65860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.13602e+02    6.25178e+01    4.95395e-06


DD  step 44244999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.602
           Step           Time
       44245000    88490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20121e+04    6.07734e+04    4.05282e+04    3.60937e+03   -9.63765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91502e+04    3.39331e+05    9.12250e+05   -5.63833e+04   -7.05133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91462e+04   -5.68055e+06    1.12939e+06   -4.55117e+06    6.65972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.12335e+02   -7.15491e+01    4.94221e-06


DD  step 44249999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       44250000    88500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20673e+04    6.10651e+04    4.04421e+04    3.76568e+03   -9.67551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92936e+04    3.39334e+05    9.20956e+05   -5.64407e+04   -7.06350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92937e+04   -5.68339e+06    1.13292e+06   -4.55047e+06    6.66105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.12767e+02    4.47512e+01    4.96672e-06


DD  step 44254999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       44255000    88510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20109e+04    6.12062e+04    4.04979e+04    3.78673e+03   -9.68127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92032e+04    3.39513e+05    9.22708e+05   -5.65323e+04   -7.06696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93597e+04   -5.68489e+06    1.13034e+06   -4.55455e+06    6.66239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.13457e+02    1.06429e+02    4.98390e-06


DD  step 44259999  vol min/aver 0.702  load imb.: force  2.4%  pme mesh/force 0.573
           Step           Time
       44260000    88520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22175e+04    6.01505e+04    4.04559e+04    3.77028e+03   -9.49742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92885e+04    3.40746e+05    9.15830e+05   -5.64500e+04   -7.06074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92440e+04   -5.68499e+06    1.13159e+06   -4.55340e+06    6.66352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.12837e+02   -5.34643e+01    4.99131e-06


DD  step 44264999  vol min/aver 0.716  load imb.: force  4.6%  pme mesh/force 0.601
           Step           Time
       44265000    88530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16319e+04    6.07215e+04    4.02634e+04    3.56370e+03   -9.57184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93431e+04    3.39533e+05    9.14653e+05   -5.64744e+04   -7.05629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95027e+04   -5.68313e+06    1.13348e+06   -4.54965e+06    6.66472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.13021e+02   -1.03157e+01    5.03254e-06


DD  step 44269999  vol min/aver 0.683  load imb.: force  4.9%  pme mesh/force 0.607
           Step           Time
       44270000    88540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17332e+04    6.06749e+04    4.01092e+04    3.76662e+03   -9.55242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92242e+04    3.40504e+05    9.13511e+05   -5.64687e+04   -7.05918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90326e+04   -5.68665e+06    1.12788e+06   -4.55877e+06    6.66605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.12978e+02   -3.51482e+01    4.95853e-06

Writing checkpoint, step 44271650 at Mon Jan 16 16:04:29 2023



DD  step 44274999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.587
           Step           Time
       44275000    88550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17899e+04    6.10459e+04    4.04099e+04    3.55859e+03   -9.64581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91930e+04    3.40084e+05    9.19602e+05   -5.63764e+04   -7.06159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91334e+04   -5.68280e+06    1.13180e+06   -4.55099e+06    6.66728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.12283e+02    1.54722e+01    4.99843e-06


DD  step 44279999  vol min/aver 0.701  load imb.: force  5.7%  pme mesh/force 0.613
           Step           Time
       44280000    88560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18718e+04    6.11373e+04    4.03295e+04    3.57253e+03   -9.64178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92124e+04    3.40407e+05    9.15196e+05   -5.63761e+04   -7.05558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93515e+04   -5.68052e+06    1.13223e+06   -4.54829e+06    6.66850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.12281e+02   -4.57971e+01    5.00021e-06


DD  step 44284999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       44285000    88570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18604e+04    6.06318e+04    4.05073e+04    3.82622e+03   -9.61215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91193e+04    3.40146e+05    9.19664e+05   -5.65448e+04   -7.06348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88105e+04   -5.68507e+06    1.13044e+06   -4.55463e+06    6.66983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.13552e+02    2.06740e+01    4.98801e-06


DD  step 44289999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       44290000    88580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19482e+04    6.09577e+04    4.01080e+04    3.53389e+03   -9.55857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89212e+04    3.40163e+05    9.16138e+05   -5.64729e+04   -7.06173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88696e+04   -5.68712e+06    1.13306e+06   -4.55406e+06    6.67103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.13009e+02   -4.64805e+01    4.94872e-06


DD  step 44294999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.581
           Step           Time
       44295000    88590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16032e+04    6.07140e+04    4.04255e+04    3.66187e+03   -9.60180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94325e+04    3.39687e+05    9.17188e+05   -5.65627e+04   -7.06221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90236e+04   -5.68664e+06    1.13110e+06   -4.55554e+06    6.67225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.13687e+02    2.73013e+01    4.96702e-06


DD  step 44299999  vol min/aver 0.695  load imb.: force  3.5%  pme mesh/force 0.600
           Step           Time
       44300000    88600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20637e+04    6.08362e+04    4.03228e+04    3.65504e+03   -9.61667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92613e+04    3.39831e+05    9.17845e+05   -5.65577e+04   -7.06410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93614e+04   -5.68710e+06    1.12837e+06   -4.55872e+06    6.67363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.13649e+02    2.69289e+01    4.93479e-06


DD  step 44304999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       44305000    88610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20304e+04    6.04934e+04    4.02195e+04    3.64481e+03   -9.48820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92812e+04    3.39367e+05    9.20825e+05   -5.65877e+04   -7.07138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88686e+04   -5.69273e+06    1.13366e+06   -4.55907e+06    6.67487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10760e+02   -2.13875e+02    3.40212e+01    4.92900e-06


DD  step 44309999  vol min/aver 0.694  load imb.: force  5.0%  pme mesh/force 0.603
           Step           Time
       44310000    88620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20238e+04    6.03362e+04    4.05033e+04    3.55568e+03   -9.61546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91992e+04    3.39526e+05    9.15712e+05   -5.64771e+04   -7.05918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91053e+04   -5.68531e+06    1.12763e+06   -4.55768e+06    6.67614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.13041e+02   -1.61038e+01    4.95301e-06


DD  step 44314999  vol min/aver 0.700  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       44315000    88630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16045e+04    6.07696e+04    4.02193e+04    3.74183e+03   -9.38145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94055e+04    3.40090e+05    9.13571e+05   -5.63882e+04   -7.05654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92799e+04   -5.68363e+06    1.13422e+06   -4.54941e+06    6.67738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.12372e+02   -6.85112e+01    5.03194e-06


DD  step 44319999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       44320000    88640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19009e+04    6.03831e+04    4.04369e+04    3.64027e+03   -9.42224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92361e+04    3.39945e+05    9.13024e+05   -5.64336e+04   -7.05629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93355e+04   -5.68425e+06    1.13279e+06   -4.55146e+06    6.67866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.12713e+02   -8.66286e+01    4.97524e-06


DD  step 44324999  vol min/aver 0.706  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       44325000    88650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20623e+04    6.15063e+04    4.04982e+04    3.53009e+03   -9.55236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92398e+04    3.39544e+05    9.15724e+05   -5.64450e+04   -7.06257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94689e+04   -5.68699e+06    1.13292e+06   -4.55407e+06    6.67995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.12799e+02   -6.63761e+01    4.94272e-06


DD  step 44329999  vol min/aver 0.712  load imb.: force  3.4%  pme mesh/force 0.596
           Step           Time
       44330000    88660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22478e+04    6.08852e+04    4.02653e+04    3.64022e+03   -9.68802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94162e+04    3.40065e+05    9.13138e+05   -5.65011e+04   -7.05990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91312e+04   -5.68730e+06    1.12917e+06   -4.55813e+06    6.68126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.13222e+02   -2.81013e+01    4.89947e-06


DD  step 44334999  vol min/aver 0.685  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       44335000    88670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13695e+04    6.06221e+04    4.01347e+04    3.60335e+03   -9.57020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92786e+04    3.40101e+05    9.12832e+05   -5.63579e+04   -7.05370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93757e+04   -5.68231e+06    1.12905e+06   -4.55326e+06    6.68248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.12144e+02   -7.90538e+01    4.94207e-06


DD  step 44339999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.592
           Step           Time
       44340000    88680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17096e+04    6.05980e+04    4.03129e+04    3.64852e+03   -9.61460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94308e+04    3.39547e+05    9.13043e+05   -5.64306e+04   -7.05809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89706e+04   -5.68688e+06    1.12785e+06   -4.55902e+06    6.68373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09168e+02   -2.12691e+02   -5.37360e+01    4.99774e-06


DD  step 44344999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       44345000    88690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20475e+04    6.05104e+04    4.00709e+04    3.58285e+03   -9.47243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92872e+04    3.39569e+05    9.20350e+05   -5.65191e+04   -7.06909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93401e+04   -5.69032e+06    1.13219e+06   -4.55813e+06    6.68503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.13358e+02    5.12220e+01    4.94919e-06


DD  step 44349999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       44350000    88700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16612e+04    6.04956e+04    4.02277e+04    3.49839e+03   -9.59886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91257e+04    3.39745e+05    9.20952e+05   -5.64269e+04   -7.06406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90515e+04   -5.68533e+06    1.12795e+06   -4.55738e+06    6.68630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.12663e+02    2.44536e+01    5.01819e-06


DD  step 44354999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       44355000    88710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15927e+04    6.07431e+04    4.01264e+04    3.75464e+03   -9.63593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93506e+04    3.39735e+05    9.18206e+05   -5.64361e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92703e+04   -5.68310e+06    1.13315e+06   -4.54995e+06    6.68754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.12732e+02    2.30076e+01    4.98190e-06


DD  step 44359999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       44360000    88720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18369e+04    6.09159e+04    4.01626e+04    3.60073e+03   -9.34922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90971e+04    3.39534e+05    9.16909e+05   -5.64772e+04   -7.05848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94003e+04   -5.68285e+06    1.13168e+06   -4.55117e+06    6.68886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.13042e+02    1.35370e+01    4.99832e-06


DD  step 44364999  vol min/aver 0.702  load imb.: force  5.1%  pme mesh/force 0.604
           Step           Time
       44365000    88730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19817e+04    5.96989e+04    3.99321e+04    3.57309e+03   -9.55708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94044e+04    3.39480e+05    9.15654e+05   -5.64229e+04   -7.06471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93521e+04   -5.69161e+06    1.13018e+06   -4.56143e+06    6.69008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.12633e+02   -1.09354e+02    4.98631e-06


DD  step 44369999  vol min/aver 0.662  load imb.: force  3.6%  pme mesh/force 0.591
           Step           Time
       44370000    88740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16045e+04    6.07306e+04    4.01177e+04    3.66159e+03   -9.51467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95511e+04    3.39588e+05    9.18421e+05   -5.64606e+04   -7.06091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94854e+04   -5.68372e+06    1.13313e+06   -4.55059e+06    6.69136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.12917e+02    6.55532e+01    5.00196e-06


DD  step 44374999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       44375000    88750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18206e+04    6.04580e+04    4.04772e+04    3.61991e+03   -9.60229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94175e+04    3.40150e+05    9.18381e+05   -5.64855e+04   -7.06637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88999e+04   -5.68923e+06    1.13119e+06   -4.55804e+06    6.69262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.13104e+02   -1.68332e+00    4.98480e-06


DD  step 44379999  vol min/aver 0.682  load imb.: force  4.5%  pme mesh/force 0.595
           Step           Time
       44380000    88760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18959e+04    6.04764e+04    4.04675e+04    3.58886e+03   -9.63867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93010e+04    3.40393e+05    9.17251e+05   -5.64954e+04   -7.06068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90880e+04   -5.68435e+06    1.13301e+06   -4.55134e+06    6.69388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.13179e+02    4.52716e+01    4.98650e-06


DD  step 44384999  vol min/aver 0.703  load imb.: force  2.6%  pme mesh/force 0.565
           Step           Time
       44385000    88770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21655e+04    6.02026e+04    4.04354e+04    3.53263e+03   -9.32601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92912e+04    3.40588e+05    9.15435e+05   -5.64256e+04   -7.05765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90277e+04   -5.68273e+06    1.13504e+06   -4.54769e+06    6.69517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11138e+02   -2.12653e+02   -4.45646e+01    5.06937e-06


DD  step 44389999  vol min/aver 0.683  load imb.: force  3.9%  pme mesh/force 0.596
           Step           Time
       44390000    88780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18256e+04    6.02839e+04    4.05143e+04    3.66556e+03   -9.60062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92110e+04    3.40335e+05    9.18912e+05   -5.65358e+04   -7.06438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91959e+04   -5.68657e+06    1.12847e+06   -4.55810e+06    6.69649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09337e+02   -2.13483e+02    3.51873e+01    4.99120e-06


DD  step 44394999  vol min/aver 0.710  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       44395000    88790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20798e+04    6.09919e+04    4.06184e+04    3.65572e+03   -9.63255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91750e+04    3.39833e+05    9.14746e+05   -5.64044e+04   -7.05520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91766e+04   -5.68096e+06    1.12970e+06   -4.55126e+06    6.69773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.12494e+02   -3.15226e+01    5.04656e-06


DD  step 44399999  vol min/aver 0.674  load imb.: force  2.9%  pme mesh/force 0.580
           Step           Time
       44400000    88800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13242e+04    6.04540e+04    4.04033e+04    3.60785e+03   -9.54817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93266e+04    3.40552e+05    9.18082e+05   -5.64988e+04   -7.06113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89067e+04   -5.68452e+06    1.12792e+06   -4.55660e+06    6.69903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.13205e+02    2.50135e+01    5.04156e-06


DD  step 44404999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       44405000    88810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22113e+04    6.12925e+04    4.04095e+04    3.71320e+03   -9.58225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92706e+04    3.39980e+05    9.14602e+05   -5.65118e+04   -7.05897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89938e+04   -5.68459e+06    1.13353e+06   -4.55106e+06    6.70031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.13303e+02   -2.11697e+01    5.07419e-06


DD  step 44409999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       44410000    88820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19773e+04    6.07803e+04    4.04052e+04    3.64207e+03   -9.66358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91617e+04    3.40626e+05    9.16708e+05   -5.64217e+04   -7.05952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95399e+04   -5.68276e+06    1.13161e+06   -4.55115e+06    6.70155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.12624e+02   -2.47256e+01    5.01681e-06


DD  step 44414999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       44415000    88830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16713e+04    6.09337e+04    4.03681e+04    3.57505e+03   -9.52638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93489e+04    3.40502e+05    9.16319e+05   -5.65214e+04   -7.06035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90193e+04   -5.68466e+06    1.13057e+06   -4.55410e+06    6.70278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.13375e+02    3.83802e+01    4.98011e-06


DD  step 44419999  vol min/aver 0.695  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       44420000    88840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21467e+04    6.16347e+04    4.02277e+04    3.60359e+03   -9.45069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90744e+04    3.39490e+05    9.17498e+05   -5.64573e+04   -7.05516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92208e+04   -5.67817e+06    1.13117e+06   -4.54701e+06    6.70413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.12892e+02    1.27275e+01    4.98203e-06


DD  step 44424999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       44425000    88850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21786e+04    6.06420e+04    4.03178e+04    3.73999e+03   -9.39105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92713e+04    3.39099e+05    9.17259e+05   -5.65260e+04   -7.06079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94059e+04   -5.68480e+06    1.12954e+06   -4.55526e+06    6.70538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.13410e+02    3.63903e+01    4.94789e-06


DD  step 44429999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       44430000    88860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20265e+04    6.07499e+04    4.09516e+04    3.72169e+03   -9.60911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94767e+04    3.40401e+05    9.18641e+05   -5.64827e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93906e+04   -5.68054e+06    1.13229e+06   -4.54825e+06    6.70658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.13083e+02    6.33969e+01    4.99147e-06


DD  step 44434999  vol min/aver 0.685  load imb.: force  4.2%  pme mesh/force 0.587
           Step           Time
       44435000    88870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16203e+04    6.03773e+04    4.02293e+04    3.46843e+03   -9.39534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92489e+04    3.38707e+05    9.15411e+05   -5.64664e+04   -7.05833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93460e+04   -5.68579e+06    1.13049e+06   -4.55530e+06    6.70782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09890e+02   -2.12960e+02   -2.94077e+01    5.03896e-06


DD  step 44439999  vol min/aver 0.697  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       44440000    88880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18465e+04    6.12748e+04    4.04196e+04    3.56647e+03   -9.57693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92944e+04    3.39665e+05    9.17048e+05   -5.65134e+04   -7.05569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95601e+04   -5.67910e+06    1.13368e+06   -4.54542e+06    6.70915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.13315e+02    4.94473e+01    4.98887e-06


DD  step 44444999  vol min/aver 0.696  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       44445000    88890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19135e+04    6.00905e+04    4.00373e+04    3.56492e+03   -9.47098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92564e+04    3.39720e+05    9.20907e+05   -5.64417e+04   -7.06436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91485e+04   -5.68563e+06    1.12970e+06   -4.55593e+06    6.71040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.12774e+02    3.99314e+01    5.00123e-06

Writing checkpoint, step 44447500 at Mon Jan 16 16:19:29 2023



DD  step 44449999  vol min/aver 0.699  load imb.: force  5.4%  pme mesh/force 0.601
           Step           Time
       44450000    88900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18772e+04    6.04533e+04    4.05146e+04    3.53520e+03   -9.56304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95350e+04    3.39860e+05    9.13738e+05   -5.65159e+04   -7.06000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94141e+04   -5.68716e+06    1.13080e+06   -4.55636e+06    6.71174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.13334e+02   -2.82704e+01    4.95157e-06


DD  step 44454999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       44455000    88910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19571e+04    6.03910e+04    4.02264e+04    3.74354e+03   -9.75019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94726e+04    3.39076e+05    9.16398e+05   -5.64783e+04   -7.05914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90973e+04   -5.68501e+06    1.13106e+06   -4.55395e+06    6.71293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.13050e+02   -1.51482e+01    5.03156e-06


DD  step 44459999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.570
           Step           Time
       44460000    88920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18858e+04    6.08511e+04    4.04644e+04    3.76790e+03   -9.42427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95933e+04    3.39184e+05    9.13572e+05   -5.64486e+04   -7.05070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97764e+04   -5.67748e+06    1.13479e+06   -4.54269e+06    6.71423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11069e+02   -2.12826e+02   -2.68896e+01    5.04885e-06


DD  step 44464999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       44465000    88930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17556e+04    6.02183e+04    4.07308e+04    3.80810e+03   -9.64677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93957e+04    3.39841e+05    9.16788e+05   -5.64928e+04   -7.06288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94185e+04   -5.68707e+06    1.13280e+06   -4.55426e+06    6.71547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.13159e+02   -5.65245e+00    4.96823e-06


DD  step 44469999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       44470000    88940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19439e+04    6.04940e+04    4.04254e+04    3.54065e+03   -9.50476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93141e+04    3.40102e+05    9.20446e+05   -5.65430e+04   -7.06532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89597e+04   -5.68614e+06    1.13120e+06   -4.55495e+06    6.71670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.13538e+02    7.76856e+01    5.06835e-06


DD  step 44474999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       44475000    88950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19937e+04    6.06861e+04    4.07658e+04    3.82855e+03   -9.39595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94613e+04    3.39141e+05    9.15241e+05   -5.64958e+04   -7.05391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92206e+04   -5.67947e+06    1.13011e+06   -4.54936e+06    6.71803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.13182e+02    2.01124e+01    4.95826e-06


DD  step 44479999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       44480000    88960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18071e+04    5.99190e+04    3.99015e+04    3.75447e+03   -9.48748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93816e+04    3.38855e+05    9.15475e+05   -5.64270e+04   -7.06096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91125e+04   -5.68867e+06    1.13040e+06   -4.55826e+06    6.71919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.12664e+02   -2.57973e+01    4.93178e-06


DD  step 44484999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       44485000    88970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20172e+04    6.07171e+04    4.05512e+04    3.56495e+03   -9.48298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90783e+04    3.39006e+05    9.17937e+05   -5.64801e+04   -7.06360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91588e+04   -5.68753e+06    1.13010e+06   -4.55743e+06    6.72048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.13064e+02   -1.20045e+01    5.03287e-06


DD  step 44489999  vol min/aver 0.658  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       44490000    88980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18706e+04    6.08907e+04    4.03350e+04    3.59745e+03   -9.52722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91815e+04    3.40331e+05    9.23774e+05   -5.64500e+04   -7.06905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91767e+04   -5.68587e+06    1.13290e+06   -4.55297e+06    6.72174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.12837e+02    6.04140e+01    5.00147e-06


DD  step 44494999  vol min/aver 0.706  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       44495000    88990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22238e+04    6.08643e+04    4.05134e+04    3.52264e+03   -9.63425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93224e+04    3.38686e+05    9.16567e+05   -5.65114e+04   -7.06004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87659e+04   -5.68572e+06    1.13218e+06   -4.55355e+06    6.72302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.13300e+02   -3.66543e+01    4.99380e-06


DD  step 44499999  vol min/aver 0.680  load imb.: force  3.5%  pme mesh/force 0.601
           Step           Time
       44500000    89000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18214e+04    6.05087e+04    4.03443e+04    3.84492e+03   -9.65530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93049e+04    3.39891e+05    9.16157e+05   -5.64616e+04   -7.05732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90986e+04   -5.68247e+06    1.13121e+06   -4.55126e+06    6.72435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.12925e+02   -7.55232e+00    4.99002e-06


DD  step 44504999  vol min/aver 0.688  load imb.: force  2.7%  pme mesh/force 0.589
           Step           Time
       44505000    89010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14974e+04    6.04132e+04    4.02911e+04    3.79903e+03   -9.55891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92973e+04    3.39470e+05    9.14678e+05   -5.64280e+04   -7.05630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91923e+04   -5.68365e+06    1.12892e+06   -4.55473e+06    6.72553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09460e+02   -2.12671e+02   -2.99120e+01    4.97888e-06


DD  step 44509999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.603
           Step           Time
       44510000    89020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18818e+04    6.14174e+04    4.02829e+04    3.58791e+03   -9.57660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91856e+04    3.39802e+05    9.21415e+05   -5.65300e+04   -7.06949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90440e+04   -5.68898e+06    1.13013e+06   -4.55885e+06    6.72683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.13440e+02    3.94861e+01    5.00820e-06


DD  step 44514999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       44515000    89030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21568e+04    6.03340e+04    4.01990e+04    3.44895e+03   -9.66540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91457e+04    3.40297e+05    9.13950e+05   -5.64530e+04   -7.05612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91842e+04   -5.68353e+06    1.13068e+06   -4.55285e+06    6.72805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.12859e+02   -6.73026e+01    4.97025e-06


DD  step 44519999  vol min/aver 0.713  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       44520000    89040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21534e+04    6.09577e+04    4.04343e+04    3.53692e+03   -9.50963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93190e+04    3.38433e+05    9.16551e+05   -5.64990e+04   -7.05691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92586e+04   -5.68228e+06    1.13195e+06   -4.55032e+06    6.72932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.13206e+02    7.53906e-01    4.89816e-06


DD  step 44524999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       44525000    89050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23797e+04    6.07994e+04    4.02113e+04    3.75333e+03   -9.46145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93402e+04    3.40069e+05    9.16253e+05   -5.64553e+04   -7.05782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91382e+04   -5.68180e+06    1.13220e+06   -4.54959e+06    6.73062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.12877e+02   -1.85527e+01    4.86595e-06


DD  step 44529999  vol min/aver 0.695  load imb.: force  4.4%  pme mesh/force 0.594
           Step           Time
       44530000    89060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20512e+04    6.07572e+04    4.05790e+04    3.58564e+03   -9.36221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94540e+04    3.39244e+05    9.17301e+05   -5.64979e+04   -7.05844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92364e+04   -5.68209e+06    1.13112e+06   -4.55097e+06    6.73183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.13198e+02    9.21368e+00    4.89105e-06


DD  step 44534999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       44535000    89070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20557e+04    6.04060e+04    4.02938e+04    3.60113e+03   -9.44389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93070e+04    3.39705e+05    9.16301e+05   -5.64620e+04   -7.06088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91536e+04   -5.68597e+06    1.13035e+06   -4.55562e+06    6.73309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.12927e+02   -1.65365e+01    4.85816e-06


DD  step 44539999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       44540000    89080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14779e+04    6.07213e+04    4.03190e+04    3.78716e+03   -9.54979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95449e+04    3.39920e+05    9.12970e+05   -5.64020e+04   -7.05416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94770e+04   -5.68190e+06    1.13102e+06   -4.55088e+06    6.73433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10035e+02   -2.12476e+02   -3.57438e+01    5.03028e-06


DD  step 44544999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       44545000    89090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19906e+04    6.05329e+04    4.01654e+04    3.50824e+03   -9.60689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93308e+04    3.39691e+05    9.18976e+05   -5.65172e+04   -7.06518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93516e+04   -5.68775e+06    1.12942e+06   -4.55834e+06    6.73561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.13343e+02    1.08871e-01    5.05132e-06


DD  step 44549999  vol min/aver 0.651  load imb.: force  3.5%  pme mesh/force 0.587
           Step           Time
       44550000    89100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18033e+04    6.12403e+04    4.01728e+04    3.51628e+03   -9.50728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92089e+04    3.39191e+05    9.14333e+05   -5.64250e+04   -7.05379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92592e+04   -5.68099e+06    1.13101e+06   -4.54999e+06    6.73692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.12649e+02   -9.20837e-01    4.87376e-06


DD  step 44554999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       44555000    89110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19035e+04    6.09978e+04    4.03847e+04    3.54803e+03   -9.51132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94062e+04    3.39101e+05    9.13092e+05   -5.64677e+04   -7.05158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90767e+04   -5.68005e+06    1.13096e+06   -4.54909e+06    6.73821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.12970e+02    5.47844e+00    5.00880e-06


DD  step 44559999  vol min/aver 0.706  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       44560000    89120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13781e+04    6.09839e+04    4.00927e+04    3.51846e+03   -9.45348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94919e+04    3.39805e+05    9.14529e+05   -5.64212e+04   -7.05280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93588e+04   -5.67952e+06    1.13195e+06   -4.54757e+06    6.73941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.12620e+02    1.11352e+01    4.95438e-06


DD  step 44564999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       44565000    89130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22157e+04    6.10368e+04    4.01666e+04    3.59817e+03   -9.46357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90444e+04    3.39772e+05    9.13450e+05   -5.64036e+04   -7.05676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94023e+04   -5.68394e+06    1.13081e+06   -4.55313e+06    6.74064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.12487e+02   -8.70134e+01    4.98068e-06


DD  step 44569999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       44570000    89140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16752e+04    6.05240e+04    4.03624e+04    3.63344e+03   -9.60244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92134e+04    3.39251e+05    9.16973e+05   -5.64589e+04   -7.05859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90066e+04   -5.68401e+06    1.13082e+06   -4.55319e+06    6.74187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.12904e+02    6.25481e+01    4.95813e-06


DD  step 44574999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       44575000    89150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20868e+04    6.05870e+04    4.04165e+04    3.57903e+03   -9.63079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92248e+04    3.39134e+05    9.16629e+05   -5.64786e+04   -7.06059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91887e+04   -5.68586e+06    1.12974e+06   -4.55611e+06    6.74316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.13052e+02   -3.21347e+01    4.97929e-06


DD  step 44579999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       44580000    89160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21151e+04    6.11962e+04    4.01705e+04    3.59425e+03   -9.58838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92691e+04    3.39720e+05    9.18254e+05   -5.63577e+04   -7.05979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89496e+04   -5.68247e+06    1.13452e+06   -4.54794e+06    6.74452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.12142e+02   -5.91737e+00    5.02213e-06


DD  step 44584999  vol min/aver 0.694  load imb.: force  2.3%  pme mesh/force 0.580
           Step           Time
       44585000    89170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18023e+04    6.06473e+04    4.07582e+04    3.58940e+03   -9.73050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93729e+04    3.40483e+05    9.12730e+05   -5.64996e+04   -7.06189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88857e+04   -5.68985e+06    1.12928e+06   -4.56057e+06    6.74578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.13211e+02   -6.33864e+01    4.99044e-06


DD  step 44589999  vol min/aver 0.686  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       44590000    89180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17722e+04    5.98980e+04    4.04998e+04    3.61671e+03   -9.65072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96042e+04    3.39789e+05    9.14540e+05   -5.64570e+04   -7.06071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91403e+04   -5.68796e+06    1.12744e+06   -4.56052e+06    6.74695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09055e+02   -2.12890e+02   -4.97063e+01    4.99800e-06


DD  step 44594999  vol min/aver 0.705  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       44595000    89190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17149e+04    6.12223e+04    4.03544e+04    3.60373e+03   -9.59505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94576e+04    3.39743e+05    9.16738e+05   -5.65098e+04   -7.06127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93490e+04   -5.68519e+06    1.13045e+06   -4.55475e+06    6.74830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.13287e+02    4.96302e+01    4.97358e-06


DD  step 44599999  vol min/aver 0.713  load imb.: force  4.5%  pme mesh/force 0.599
           Step           Time
       44600000    89200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17315e+04    6.04728e+04    4.04236e+04    3.70816e+03   -9.53595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94852e+04    3.40184e+05    9.14984e+05   -5.64764e+04   -7.05922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89734e+04   -5.68527e+06    1.13090e+06   -4.55437e+06    6.74955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.13036e+02   -8.28871e+00    4.99533e-06


DD  step 44604999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       44605000    89210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24769e+04    6.11952e+04    4.02677e+04    3.64316e+03   -9.54912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92583e+04    3.38967e+05    9.15346e+05   -5.64776e+04   -7.05796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94528e+04   -5.68338e+06    1.13304e+06   -4.55034e+06    6.75083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.13045e+02   -1.96752e+01    4.97502e-06


DD  step 44609999  vol min/aver 0.661  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       44610000    89220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17720e+04    6.08527e+04    4.05277e+04    3.58587e+03   -9.58793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95351e+04    3.38976e+05    9.16407e+05   -5.66339e+04   -7.05855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91215e+04   -5.68399e+06    1.12988e+06   -4.55411e+06    6.75213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.14224e+02    5.28131e+01    5.04235e-06


DD  step 44614999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.588
           Step           Time
       44615000    89230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18895e+04    6.12702e+04    4.05758e+04    3.61042e+03   -9.58663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91547e+04    3.39089e+05    9.15128e+05   -5.64084e+04   -7.05446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93252e+04   -5.68041e+06    1.13168e+06   -4.54874e+06    6.75331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.12524e+02   -8.29628e+00    5.06928e-06


DD  step 44619999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       44620000    89240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19941e+04    6.02940e+04    4.02429e+04    3.62338e+03   -9.57067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92558e+04    3.38813e+05    9.13575e+05   -5.65418e+04   -7.05567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91678e+04   -5.68482e+06    1.13069e+06   -4.55412e+06    6.75460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.13529e+02   -1.37744e+01    4.98459e-06

Writing checkpoint, step 44624000 at Mon Jan 16 16:34:29 2023



DD  step 44624999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       44625000    89250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19626e+04    5.97527e+04    4.02711e+04    3.80598e+03   -9.71759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94436e+04    3.39640e+05    9.16904e+05   -5.65159e+04   -7.06265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91654e+04   -5.68794e+06    1.12895e+06   -4.55899e+06    6.75589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.13334e+02    1.49399e-01    4.96191e-06


DD  step 44629999  vol min/aver 0.672  load imb.: force  2.6%  pme mesh/force 0.587
           Step           Time
       44630000    89260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21852e+04    6.10636e+04    4.03332e+04    3.54586e+03   -9.67170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91532e+04    3.38667e+05    9.10324e+05   -5.64347e+04   -7.05001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94141e+04   -5.68143e+06    1.12968e+06   -4.55176e+06    6.75717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.12722e+02   -1.25433e+02    4.85573e-06


DD  step 44634999  vol min/aver 0.719  load imb.: force  3.7%  pme mesh/force 0.584
           Step           Time
       44635000    89270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19003e+04    6.06532e+04    4.03618e+04    3.52758e+03   -9.38096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94004e+04    3.39127e+05    9.14839e+05   -5.64127e+04   -7.05674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88952e+04   -5.68383e+06    1.12900e+06   -4.55483e+06    6.75842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.12556e+02   -5.00749e+01    4.88358e-06


DD  step 44639999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       44640000    89280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18956e+04    6.03836e+04    4.01704e+04    3.58009e+03   -9.51540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92286e+04    3.38428e+05    9.15618e+05   -5.64728e+04   -7.06122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91093e+04   -5.68879e+06    1.13063e+06   -4.55817e+06    6.75968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.13009e+02   -2.50420e+01    4.91176e-06


DD  step 44644999  vol min/aver 0.690  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
       44645000    89290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16469e+04    6.08741e+04    4.05293e+04    3.83874e+03   -9.67061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93407e+04    3.38690e+05    9.13425e+05   -5.64508e+04   -7.05713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91047e+04   -5.68580e+06    1.12653e+06   -4.55927e+06    6.76100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08804e+02   -2.12843e+02   -5.01858e+01    4.86705e-06


DD  step 44649999  vol min/aver 0.694  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       44650000    89300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25217e+04    6.08054e+04    4.04073e+04    3.54175e+03   -9.58351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93676e+04    3.38832e+05    9.15511e+05   -5.64348e+04   -7.05131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94435e+04   -5.67690e+06    1.13527e+06   -4.54162e+06    6.76216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.12723e+02    2.66087e+01    4.96722e-06


DD  step 44654999  vol min/aver 0.678  load imb.: force  2.2%  pme mesh/force 0.585
           Step           Time
       44655000    89310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20166e+04    6.04653e+04    4.04008e+04    3.70991e+03   -9.51175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93628e+04    3.39428e+05    9.13409e+05   -5.65299e+04   -7.05473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94790e+04   -5.68250e+06    1.13466e+06   -4.54784e+06    6.76344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.13439e+02   -2.24688e+01    4.99594e-06


DD  step 44659999  vol min/aver 0.713  load imb.: force  3.2%  pme mesh/force 0.586
           Step           Time
       44660000    89320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14565e+04    6.04149e+04    4.06177e+04    3.58914e+03   -9.83947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92607e+04    3.39320e+05    9.19287e+05   -5.64825e+04   -7.06531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90000e+04   -5.68869e+06    1.12703e+06   -4.56166e+06    6.76471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.13082e+02    5.12062e+00    4.94058e-06


DD  step 44664999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       44665000    89330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19941e+04    6.08822e+04    4.03443e+04    3.74837e+03   -9.44272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93638e+04    3.39788e+05    9.15807e+05   -5.64566e+04   -7.05586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96557e+04   -5.68017e+06    1.13107e+06   -4.54910e+06    6.76600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.12887e+02    1.12538e+01    4.95370e-06


DD  step 44669999  vol min/aver 0.685  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       44670000    89340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18971e+04    6.04296e+04    4.05342e+04    3.60107e+03   -9.65535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93584e+04    3.39672e+05    9.15270e+05   -5.63667e+04   -7.05567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92164e+04   -5.68171e+06    1.12892e+06   -4.55279e+06    6.76725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.12210e+02   -1.39527e+01    5.04690e-06


DD  step 44674999  vol min/aver 0.709  load imb.: force  2.2%  pme mesh/force 0.583
           Step           Time
       44675000    89350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16265e+04    6.10840e+04    4.02053e+04    3.62792e+03   -9.48343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94904e+04    3.39510e+05    9.15398e+05   -5.64793e+04   -7.05378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90154e+04   -5.67979e+06    1.13014e+06   -4.54966e+06    6.76855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.13058e+02    4.37642e+01    4.91479e-06


DD  step 44679999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       44680000    89360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17924e+04    6.08957e+04    4.03232e+04    3.69820e+03   -9.38443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96083e+04    3.39272e+05    9.20568e+05   -5.64923e+04   -7.06475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90438e+04   -5.68543e+06    1.13141e+06   -4.55402e+06    6.76980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.13156e+02    1.02280e+02    5.00275e-06


DD  step 44684999  vol min/aver 0.694  load imb.: force  3.6%  pme mesh/force 0.590
           Step           Time
       44685000    89370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16881e+04    6.10081e+04    4.02293e+04    3.61852e+03   -9.67206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93570e+04    3.38610e+05    9.15178e+05   -5.65127e+04   -7.05724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90818e+04   -5.68465e+06    1.13113e+06   -4.55352e+06    6.77107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.13309e+02    1.79260e+01    5.02961e-06


DD  step 44689999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       44690000    89380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18807e+04    6.05094e+04    4.03826e+04    3.73483e+03   -9.56189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94218e+04    3.39321e+05    9.19377e+05   -5.64215e+04   -7.06096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93473e+04   -5.68297e+06    1.12798e+06   -4.55499e+06    6.77235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.12622e+02    3.02850e+01    4.96567e-06


DD  step 44694999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       44695000    89390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19179e+04    6.08576e+04    4.02618e+04    3.72053e+03   -9.55601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92357e+04    3.39507e+05    9.17834e+05   -5.64936e+04   -7.06430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91698e+04   -5.68785e+06    1.13585e+06   -4.55200e+06    6.77352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11360e+02   -2.13166e+02    2.52339e+01    4.89581e-06


DD  step 44699999  vol min/aver 0.685  load imb.: force  3.7%  pme mesh/force 0.595
           Step           Time
       44700000    89400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16883e+04    6.09050e+04    4.03733e+04    3.60778e+03   -9.36285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95249e+04    3.39082e+05    9.15096e+05   -5.64837e+04   -7.05904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92458e+04   -5.68536e+06    1.13391e+06   -4.55145e+06    6.77482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10829e+02   -2.13091e+02    2.05503e+01    4.89600e-06


DD  step 44704999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       44705000    89410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17685e+04    6.11970e+04    4.03141e+04    3.58811e+03   -9.49270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94225e+04    3.38937e+05    9.15915e+05   -5.64076e+04   -7.05242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90796e+04   -5.67809e+06    1.12919e+06   -4.54890e+06    6.77611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.12518e+02    4.85957e+00    5.03106e-06


DD  step 44709999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       44710000    89420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22566e+04    6.05327e+04    3.98338e+04    3.59110e+03   -9.68119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92866e+04    3.40108e+05    9.16882e+05   -5.64659e+04   -7.05686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91265e+04   -5.68139e+06    1.13378e+06   -4.54761e+06    6.77728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10793e+02   -2.12957e+02    7.82579e+00    5.00256e-06


DD  step 44714999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       44715000    89430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25344e+04    6.07742e+04    4.03226e+04    3.54480e+03   -9.51521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91966e+04    3.38504e+05    9.18351e+05   -5.65133e+04   -7.06210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92045e+04   -5.68569e+06    1.12780e+06   -4.55790e+06    6.77862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.13314e+02   -1.50627e+01    4.83131e-06


DD  step 44719999  vol min/aver 0.700  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       44720000    89440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20559e+04    6.09329e+04    4.02809e+04    3.64594e+03   -9.55663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94700e+04    3.37919e+05    9.14519e+05   -5.64933e+04   -7.05644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88865e+04   -5.68478e+06    1.13036e+06   -4.55442e+06    6.77985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.13163e+02   -6.77496e+00    4.96762e-06


DD  step 44724999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.566
           Step           Time
       44725000    89450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21399e+04    6.02240e+04    4.03349e+04    3.59852e+03   -9.44021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92097e+04    3.39094e+05    9.22757e+05   -5.65632e+04   -7.06876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88499e+04   -5.68856e+06    1.12957e+06   -4.55899e+06    6.78106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.13690e+02    8.29162e+01    4.98402e-06


DD  step 44729999  vol min/aver 0.694  load imb.: force  3.8%  pme mesh/force 0.592
           Step           Time
       44730000    89460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21043e+04    6.11092e+04    4.03602e+04    3.71185e+03   -9.69486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92474e+04    3.38952e+05    9.15962e+05   -5.65397e+04   -7.06026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93243e+04   -5.68572e+06    1.13046e+06   -4.55526e+06    6.78243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.13513e+02    2.08461e+00    4.87966e-06


DD  step 44734999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       44735000    89470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21750e+04    6.11774e+04    4.01192e+04    3.58950e+03   -9.59266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92019e+04    3.39001e+05    9.13530e+05   -5.64219e+04   -7.05522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91674e+04   -5.68327e+06    1.13172e+06   -4.55155e+06    6.78363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.12625e+02   -4.81400e+01    4.90852e-06


DD  step 44739999  vol min/aver 0.683  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       44740000    89480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19095e+04    6.10819e+04    4.03083e+04    3.68261e+03   -9.74017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93859e+04    3.39576e+05    9.14026e+05   -5.64718e+04   -7.05425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89357e+04   -5.68156e+06    1.12926e+06   -4.55230e+06    6.78487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09553e+02   -2.13001e+02    8.42290e+00    4.88763e-06


DD  step 44744999  vol min/aver 0.649  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       44745000    89490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19251e+04    6.08478e+04    4.00124e+04    3.76223e+03   -9.47947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92397e+04    3.39398e+05    9.15851e+05   -5.64235e+04   -7.05653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91704e+04   -5.68222e+06    1.12972e+06   -4.55251e+06    6.78614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.12638e+02   -4.22657e+01    4.88011e-06


DD  step 44749999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       44750000    89500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20337e+04    6.04712e+04    4.03335e+04    3.66935e+03   -9.52036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92721e+04    3.39167e+05    9.14133e+05   -5.64816e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91900e+04   -5.68557e+06    1.13012e+06   -4.55545e+06    6.78735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.13075e+02   -5.33833e+01    4.87566e-06


DD  step 44754999  vol min/aver 0.689  load imb.: force  2.2%  pme mesh/force 0.586
           Step           Time
       44755000    89510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22082e+04    6.05670e+04    4.04104e+04    3.55619e+03   -9.60666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93650e+04    3.39145e+05    9.11959e+05   -5.64722e+04   -7.05356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90900e+04   -5.68333e+06    1.12793e+06   -4.55541e+06    6.78867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.13005e+02   -5.43501e+01    4.90988e-06


DD  step 44759999  vol min/aver 0.663  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       44760000    89520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22044e+04    6.15719e+04    4.06952e+04    3.61115e+03   -9.60646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92684e+04    3.38750e+05    9.13845e+05   -5.64517e+04   -7.05106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93524e+04   -5.67782e+06    1.12939e+06   -4.54843e+06    6.78993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.12850e+02   -2.89114e+00    4.93660e-06


DD  step 44764999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.575
           Step           Time
       44765000    89530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18686e+04    6.00425e+04    4.00415e+04    3.57754e+03   -9.34390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93121e+04    3.39960e+05    9.15590e+05   -5.64080e+04   -7.05730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92291e+04   -5.68343e+06    1.12861e+06   -4.55482e+06    6.79115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.12521e+02   -3.85757e-01    4.89997e-06


DD  step 44769999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       44770000    89540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18824e+04    6.09620e+04    4.05536e+04    3.46902e+03   -9.58936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91871e+04    3.39705e+05    9.13958e+05   -5.64722e+04   -7.05685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93387e+04   -5.68386e+06    1.13233e+06   -4.55153e+06    6.79247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.13004e+02   -4.64315e+01    4.91932e-06


DD  step 44774999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       44775000    89550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18339e+04    6.04166e+04    4.04547e+04    3.67504e+03   -9.64240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92873e+04    3.40041e+05    9.15527e+05   -5.65168e+04   -7.06260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91988e+04   -5.68832e+06    1.13426e+06   -4.55406e+06    6.79367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.13341e+02    1.48059e+01    4.85690e-06


DD  step 44779999  vol min/aver 0.683  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       44780000    89560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20007e+04    6.06660e+04    4.03843e+04    3.72938e+03   -9.54928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94506e+04    3.39325e+05    9.16451e+05   -5.64234e+04   -7.06024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91096e+04   -5.68509e+06    1.13079e+06   -4.55430e+06    6.79505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.12637e+02   -1.11474e+01    4.90998e-06


DD  step 44784999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       44785000    89570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20195e+04    6.12482e+04    4.03961e+04    3.55872e+03   -9.57283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92249e+04    3.39247e+05    9.13521e+05   -5.64867e+04   -7.05779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95256e+04   -5.68511e+06    1.13150e+06   -4.55361e+06    6.79628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.13113e+02   -3.88210e+00    4.98225e-06


DD  step 44789999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       44790000    89580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22285e+04    6.07770e+04    4.04206e+04    3.49745e+03   -9.60076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93483e+04    3.38977e+05    9.20252e+05   -5.64562e+04   -7.06413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91133e+04   -5.68557e+06    1.13576e+06   -4.54981e+06    6.79747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11335e+02   -2.12884e+02    4.94238e+01    4.95255e-06


DD  step 44794999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
       44795000    89590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21873e+04    6.04044e+04    4.02428e+04    3.67902e+03   -9.57887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93249e+04    3.38676e+05    9.16721e+05   -5.64093e+04   -7.05566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93913e+04   -5.68102e+06    1.12784e+06   -4.55318e+06    6.79884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.12531e+02   -1.29288e+01    4.95501e-06


DD  step 44799999  vol min/aver 0.679  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       44800000    89600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16136e+04    6.12550e+04    4.03532e+04    3.67692e+03   -9.65631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94012e+04    3.39610e+05    9.20058e+05   -5.64442e+04   -7.06308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92666e+04   -5.68394e+06    1.13244e+06   -4.55150e+06    6.80002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.12793e+02    3.72637e+01    4.85398e-06

Writing checkpoint, step 44800600 at Mon Jan 16 16:49:29 2023



DD  step 44804999  vol min/aver 0.670  load imb.: force  3.8%  pme mesh/force 0.583
           Step           Time
       44805000    89610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15432e+04    6.11928e+04    3.99551e+04    3.47192e+03   -9.37883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93159e+04    3.38644e+05    9.14354e+05   -5.65043e+04   -7.05506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91512e+04   -5.68331e+06    1.13248e+06   -4.55084e+06    6.80128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.13246e+02   -3.87319e+01    4.94868e-06


DD  step 44809999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       44810000    89620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22276e+04    6.09835e+04    4.01262e+04    3.54141e+03   -9.59142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92587e+04    3.38402e+05    9.16332e+05   -5.64146e+04   -7.05478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94713e+04   -5.68044e+06    1.12936e+06   -4.55108e+06    6.80249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.12570e+02    1.86644e+01    4.93854e-06


DD  step 44814999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       44815000    89630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16286e+04    6.05992e+04    4.06170e+04    3.70297e+03   -9.44574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95137e+04    3.40223e+05    9.14461e+05   -5.64475e+04   -7.05399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89518e+04   -5.68019e+06    1.13206e+06   -4.54813e+06    6.80377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.12818e+02    8.19797e+00    4.91464e-06


DD  step 44819999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.584
           Step           Time
       44820000    89640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22210e+04    6.06249e+04    4.01183e+04    3.54496e+03   -9.52509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94037e+04    3.39905e+05    9.19844e+05   -5.64862e+04   -7.06423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94836e+04   -5.68510e+06    1.12872e+06   -4.55638e+06    6.80504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09405e+02   -2.13110e+02    6.25650e+01    4.85420e-06


DD  step 44824999  vol min/aver 0.661  load imb.: force  5.0%  pme mesh/force 0.604
           Step           Time
       44825000    89650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16819e+04    6.09665e+04    4.00704e+04    3.63081e+03   -9.54752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92974e+04    3.39507e+05    9.14126e+05   -5.64356e+04   -7.05520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92201e+04   -5.68268e+06    1.12974e+06   -4.55294e+06    6.80637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.12729e+02   -1.11781e+01    4.88296e-06


DD  step 44829999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       44830000    89660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19139e+04    6.05558e+04    4.05259e+04    3.83027e+03   -9.49576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92101e+04    3.39472e+05    9.12259e+05   -5.64470e+04   -7.05481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95701e+04   -5.68342e+06    1.13178e+06   -4.55164e+06    6.80766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.12814e+02   -6.71808e+01    4.90086e-06


DD  step 44834999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       44835000    89670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21040e+04    6.12523e+04    4.03399e+04    3.58528e+03   -9.66094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93171e+04    3.39006e+05    9.13484e+05   -5.64655e+04   -7.05068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91262e+04   -5.67859e+06    1.13379e+06   -4.54480e+06    6.80885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.12954e+02   -8.13606e+00    4.98821e-06


DD  step 44839999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       44840000    89680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19808e+04    6.04819e+04    4.03885e+04    3.66582e+03   -9.71571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92085e+04    3.39602e+05    9.20758e+05   -5.64623e+04   -7.06504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90643e+04   -5.68607e+06    1.13364e+06   -4.55243e+06    6.81010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.12930e+02    6.23094e+00    4.93132e-06


DD  step 44844999  vol min/aver 0.688  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       44845000    89690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19421e+04    6.06635e+04    4.03528e+04    3.78428e+03   -9.59865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93760e+04    3.39187e+05    9.17052e+05   -5.64542e+04   -7.05958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90595e+04   -5.68422e+06    1.13195e+06   -4.55227e+06    6.81140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.12869e+02    6.84044e+00    4.93537e-06


DD  step 44849999  vol min/aver 0.672  load imb.: force  3.2%  pme mesh/force 0.593
           Step           Time
       44850000    89700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12531e+04    6.08329e+04    4.02116e+04    3.69248e+03   -9.85781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94167e+04    3.39715e+05    9.18918e+05   -5.64993e+04   -7.06211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87752e+04   -5.68565e+06    1.13116e+06   -4.55449e+06    6.81264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.13209e+02    4.08831e+01    4.89316e-06


DD  step 44854999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.586
           Step           Time
       44855000    89710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21433e+04    6.06108e+04    4.02781e+04    3.71461e+03   -9.64183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90425e+04    3.39214e+05    9.15961e+05   -5.63698e+04   -7.06044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89086e+04   -5.68658e+06    1.13068e+06   -4.55590e+06    6.81392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.12233e+02   -4.10250e+01    5.03647e-06


DD  step 44859999  vol min/aver 0.691  load imb.: force  4.4%  pme mesh/force 0.600
           Step           Time
       44860000    89720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18970e+04    6.05541e+04    4.04150e+04    3.54067e+03   -9.65712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92080e+04    3.39478e+05    9.12956e+05   -5.65458e+04   -7.05868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91873e+04   -5.68765e+06    1.12862e+06   -4.55903e+06    6.81520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.13559e+02   -3.79580e+01    4.96773e-06


DD  step 44864999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       44865000    89730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14943e+04    6.10145e+04    4.03661e+04    3.58290e+03   -9.61900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92671e+04    3.39470e+05    9.15958e+05   -5.64824e+04   -7.05486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89179e+04   -5.68089e+06    1.12798e+06   -4.55292e+06    6.81649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09201e+02   -2.13081e+02    2.40183e+01    4.93100e-06


DD  step 44869999  vol min/aver 0.678  load imb.: force  3.9%  pme mesh/force 0.584
           Step           Time
       44870000    89740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21093e+04    6.08765e+04    4.02181e+04    3.66625e+03   -9.67570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89975e+04    3.39898e+05    9.14018e+05   -5.64249e+04   -7.05739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89184e+04   -5.68479e+06    1.13311e+06   -4.55168e+06    6.81767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.12648e+02   -1.10449e+02    4.95419e-06


DD  step 44874999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       44875000    89750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18700e+04    6.07242e+04    4.07331e+04    3.72244e+03   -9.65106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93521e+04    3.39583e+05    9.18925e+05   -5.65078e+04   -7.06458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88331e+04   -5.68700e+06    1.12703e+06   -4.55997e+06    6.81900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.13273e+02    2.52858e+01    4.93667e-06


DD  step 44879999  vol min/aver 0.680  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       44880000    89760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14238e+04    6.07789e+04    4.05811e+04    3.62899e+03   -9.56004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95872e+04    3.39594e+05    9.17481e+05   -5.64611e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91496e+04   -5.68627e+06    1.12983e+06   -4.55644e+06    6.82028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.12920e+02    3.51712e+01    4.94149e-06


DD  step 44884999  vol min/aver 0.674  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       44885000    89770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20053e+04    6.09346e+04    4.05316e+04    3.53162e+03   -9.66445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92723e+04    3.39010e+05    9.17568e+05   -5.64495e+04   -7.05711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94017e+04   -5.68097e+06    1.13163e+06   -4.54934e+06    6.82151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.12833e+02    1.86748e+00    4.97278e-06


DD  step 44889999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.574
           Step           Time
       44890000    89780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22187e+04    6.06274e+04    4.04330e+04    3.61084e+03   -9.58074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94120e+04    3.40020e+05    9.18600e+05   -5.64232e+04   -7.06332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93473e+04   -5.68505e+06    1.13160e+06   -4.55345e+06    6.82286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.12635e+02   -4.76427e+00    4.88741e-06


DD  step 44894999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.580
           Step           Time
       44895000    89790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22456e+04    6.07505e+04    4.04958e+04    3.62338e+03   -9.66631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93805e+04    3.39310e+05    9.13977e+05   -5.65183e+04   -7.05389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90355e+04   -5.68125e+06    1.12946e+06   -4.55179e+06    6.82414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.13352e+02   -1.52466e+00    4.89555e-06


DD  step 44899999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.576
           Step           Time
       44900000    89800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16541e+04    6.08930e+04    4.02696e+04    3.50286e+03   -9.79599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94637e+04    3.40088e+05    9.15363e+05   -5.64785e+04   -7.05763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90301e+04   -5.68364e+06    1.13191e+06   -4.55173e+06    6.82537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.13051e+02    2.64377e+00    4.95236e-06


DD  step 44904999  vol min/aver 0.659  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       44905000    89810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17094e+04    6.07628e+04    4.03259e+04    3.79515e+03   -9.63071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95042e+04    3.39059e+05    9.18508e+05   -5.63857e+04   -7.06005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93778e+04   -5.68302e+06    1.12927e+06   -4.55375e+06    6.82671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.12353e+02    4.27353e+01    4.92443e-06


DD  step 44909999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       44910000    89820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17461e+04    6.05728e+04    4.00957e+04    3.59009e+03   -9.72696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93119e+04    3.40088e+05    9.19132e+05   -5.64575e+04   -7.06586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93012e+04   -5.68821e+06    1.13060e+06   -4.55760e+06    6.82788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.12893e+02   -2.07738e+01    4.85175e-06


DD  step 44914999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       44915000    89830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19834e+04    6.10396e+04    4.06355e+04    3.73509e+03   -9.57018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92440e+04    3.39835e+05    9.15420e+05   -5.64895e+04   -7.05929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90444e+04   -5.68441e+06    1.13093e+06   -4.55348e+06    6.82917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.13135e+02   -1.45773e+00    4.91743e-06


DD  step 44919999  vol min/aver 0.671  load imb.: force  4.1%  pme mesh/force 0.588
           Step           Time
       44920000    89840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20114e+04    6.15686e+04    4.02915e+04    3.52076e+03   -9.78267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93734e+04    3.39112e+05    9.15318e+05   -5.64262e+04   -7.05684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91524e+04   -5.68270e+06    1.13014e+06   -4.55256e+06    6.83048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.12658e+02   -3.64954e+01    5.00716e-06


DD  step 44924999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       44925000    89850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14620e+04    6.01983e+04    3.99703e+04    3.54550e+03   -9.72098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94580e+04    3.39848e+05    9.17691e+05   -5.65304e+04   -7.06078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93018e+04   -5.68556e+06    1.12936e+06   -4.55620e+06    6.83173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.13443e+02    5.44978e+01    4.86206e-06


DD  step 44929999  vol min/aver 0.668  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       44930000    89860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17923e+04    6.07556e+04    4.04759e+04    3.47842e+03   -9.54021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92990e+04    3.39625e+05    9.14524e+05   -5.64505e+04   -7.05934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92776e+04   -5.68610e+06    1.12944e+06   -4.55667e+06    6.83306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.12841e+02   -6.58173e+01    4.92245e-06


DD  step 44934999  vol min/aver 0.635  load imb.: force  2.6%  pme mesh/force 0.587
           Step           Time
       44935000    89870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21809e+04    6.06934e+04    4.03500e+04    3.60376e+03   -9.47943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92254e+04    3.38074e+05    9.17338e+05   -5.64981e+04   -7.06005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91173e+04   -5.68545e+06    1.13182e+06   -4.55363e+06    6.83426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.13199e+02    5.12604e+01    4.88369e-06


DD  step 44939999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.573
           Step           Time
       44940000    89880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18410e+04    6.13849e+04    4.10859e+04    3.79681e+03   -9.62753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92329e+04    3.38404e+05    9.20880e+05   -5.64987e+04   -7.06458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91978e+04   -5.68488e+06    1.13190e+06   -4.55298e+06    6.83561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.13204e+02    8.27435e+01    4.97884e-06


DD  step 44944999  vol min/aver 0.666  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       44945000    89890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18257e+04    6.10504e+04    4.04464e+04    3.62866e+03   -9.60046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91230e+04    3.40208e+05    9.13940e+05   -5.64857e+04   -7.05677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89027e+04   -5.68374e+06    1.12916e+06   -4.55457e+06    6.83685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.13106e+02   -4.03712e+00    4.97837e-06


DD  step 44949999  vol min/aver 0.665  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       44950000    89900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20158e+04    6.05859e+04    4.06767e+04    3.76303e+03   -9.60194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92207e+04    3.38877e+05    9.14989e+05   -5.65290e+04   -7.05688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92539e+04   -5.68363e+06    1.13121e+06   -4.55241e+06    6.83807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.13432e+02   -9.77132e+00    4.89551e-06


DD  step 44954999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       44955000    89910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    6.11870e+04    4.05271e+04    3.66324e+03   -9.71881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95015e+04    3.39446e+05    9.19491e+05   -5.64718e+04   -7.06391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92218e+04   -5.68543e+06    1.12772e+06   -4.55771e+06    6.83945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09131e+02   -2.13002e+02    2.02625e+01    4.89169e-06


DD  step 44959999  vol min/aver 0.665  load imb.: force  3.3%  pme mesh/force 0.552
           Step           Time
       44960000    89920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20148e+04    6.13899e+04    4.04977e+04    3.62433e+03   -9.58947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94044e+04    3.39307e+05    9.17204e+05   -5.65648e+04   -7.05826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94275e+04   -5.68154e+06    1.13146e+06   -4.55008e+06    6.84070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.13703e+02    7.31282e+01    4.89926e-06


DD  step 44964999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.580
           Step           Time
       44965000    89930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17746e+04    6.09792e+04    4.01805e+04    3.68460e+03   -9.66297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92943e+04    3.39439e+05    9.13361e+05   -5.64113e+04   -7.05549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93628e+04   -5.68349e+06    1.13096e+06   -4.55253e+06    6.84188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10019e+02   -2.12546e+02   -3.84648e+01    4.92354e-06


DD  step 44969999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       44970000    89940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18437e+04    6.12420e+04    4.05258e+04    3.64551e+03   -9.71199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90278e+04    3.39908e+05    9.19998e+05   -5.64764e+04   -7.06359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92963e+04   -5.68429e+06    1.13368e+06   -4.55061e+06    6.84315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.13036e+02    3.89108e+00    4.90949e-06


DD  step 44974999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       44975000    89950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22465e+04    6.02497e+04    4.07372e+04    3.63155e+03   -9.68167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91514e+04    3.39815e+05    9.19036e+05   -5.64351e+04   -7.06164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94104e+04   -5.68348e+06    1.13425e+06   -4.54923e+06    6.84442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.12724e+02   -3.32715e+00    4.92561e-06

Writing checkpoint, step 44977100 at Mon Jan 16 17:04:29 2023



DD  step 44979999  vol min/aver 0.650  load imb.: force  2.6%  pme mesh/force 0.596
           Step           Time
       44980000    89960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17057e+04    6.07425e+04    4.04881e+04    3.56728e+03   -9.73754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92229e+04    3.38832e+05    9.15077e+05   -5.64726e+04   -7.05970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90608e+04   -5.68722e+06    1.13278e+06   -4.55444e+06    6.84558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.13008e+02   -4.14182e+01    4.89134e-06


DD  step 44984999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       44985000    89970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20924e+04    6.04054e+04    4.08594e+04    3.60106e+03   -9.51601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94564e+04    3.39407e+05    9.15311e+05   -5.64404e+04   -7.05895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91389e+04   -5.68464e+06    1.13368e+06   -4.55096e+06    6.84695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.12765e+02   -1.44001e+01    4.95121e-06


DD  step 44989999  vol min/aver 0.665  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       44990000    89980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16490e+04    6.09836e+04    4.05449e+04    3.63185e+03   -9.47693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93341e+04    3.39247e+05    9.14281e+05   -5.64745e+04   -7.05090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93487e+04   -5.67783e+06    1.13000e+06   -4.54783e+06    6.84822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.13021e+02    4.86211e+01    4.89610e-06


DD  step 44994999  vol min/aver 0.649  load imb.: force  2.4%  pme mesh/force 0.577
           Step           Time
       44995000    89990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    6.11121e+04    3.99788e+04    3.66949e+03   -9.58867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95496e+04    3.39033e+05    9.15236e+05   -5.64425e+04   -7.05430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91028e+04   -5.68078e+06    1.13169e+06   -4.54909e+06    6.84941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.12781e+02    1.69328e+01    4.96398e-06


DD  step 44999999  vol min/aver 0.663  load imb.: force  3.5%  pme mesh/force 0.595
           Step           Time
       45000000    90000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21685e+04    6.05975e+04    4.03608e+04    3.50590e+03   -9.48338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93268e+04    3.39349e+05    9.15743e+05   -5.65722e+04   -7.06053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87914e+04   -5.68674e+06    1.13091e+06   -4.55583e+06    6.85070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.13759e+02   -1.63519e+01    4.93224e-06


DD  step 45004999  vol min/aver 0.679  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
       45005000    90010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20789e+04    6.05187e+04    4.02098e+04    3.61497e+03   -9.50079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92914e+04    3.39190e+05    9.14563e+05   -5.64586e+04   -7.05973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90363e+04   -5.68718e+06    1.13119e+06   -4.55599e+06    6.85193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.12901e+02   -6.43333e+01    4.95766e-06


DD  step 45009999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.598
           Step           Time
       45010000    90020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18392e+04    6.11821e+04    4.02145e+04    3.50770e+03   -9.35551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92920e+04    3.37534e+05    9.14424e+05   -5.64215e+04   -7.05237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95333e+04   -5.68062e+06    1.13038e+06   -4.55024e+06    6.85328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.12623e+02   -1.01036e+00    4.99406e-06


DD  step 45014999  vol min/aver 0.661  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       45015000    90030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18539e+04    6.09741e+04    4.03951e+04    3.72861e+03   -9.68549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92541e+04    3.39943e+05    9.14022e+05   -5.63964e+04   -7.05682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93275e+04   -5.68341e+06    1.13275e+06   -4.55065e+06    6.85453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.12434e+02   -3.02700e+01    4.97204e-06


DD  step 45019999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       45020000    90040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15950e+04    6.09817e+04    4.04342e+04    3.65134e+03   -9.43693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95875e+04    3.39083e+05    9.17563e+05   -5.64504e+04   -7.05642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90672e+04   -5.68034e+06    1.13257e+06   -4.54777e+06    6.85576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.12840e+02    4.05490e+01    4.93845e-06


DD  step 45024999  vol min/aver 0.691  load imb.: force  2.3%  pme mesh/force 0.579
           Step           Time
       45025000    90050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19841e+04    6.06258e+04    4.02794e+04    3.80151e+03   -9.44049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93218e+04    3.39294e+05    9.13560e+05   -5.64372e+04   -7.05120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92274e+04   -5.67898e+06    1.13024e+06   -4.54873e+06    6.85708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.12741e+02   -3.46831e+01    4.87730e-06


DD  step 45029999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       45030000    90060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19275e+04    6.07207e+04    4.03824e+04    3.59583e+03   -9.41387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93376e+04    3.39281e+05    9.16604e+05   -5.64938e+04   -7.06248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91962e+04   -5.68735e+06    1.12994e+06   -4.55740e+06    6.85834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09741e+02   -2.13167e+02   -1.31287e+01    4.82962e-06


DD  step 45034999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       45035000    90070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19974e+04    6.13482e+04    4.02217e+04    3.62337e+03   -9.72481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92958e+04    3.38922e+05    9.21926e+05   -5.65135e+04   -7.06626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93535e+04   -5.68581e+06    1.12933e+06   -4.55648e+06    6.85968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.13315e+02    7.82165e+01    4.98334e-06


DD  step 45039999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       45040000    90080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23191e+04    6.07187e+04    4.04078e+04    3.68710e+03   -9.66090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93588e+04    3.39065e+05    9.16007e+05   -5.64481e+04   -7.05732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92367e+04   -5.68262e+06    1.13052e+06   -4.55211e+06    6.86089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.12823e+02   -1.73213e+01    4.95061e-06


DD  step 45044999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       45045000    90090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17410e+04    6.05106e+04    4.06701e+04    3.49710e+03   -9.55337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92501e+04    3.39128e+05    9.16933e+05   -5.64310e+04   -7.06319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90771e+04   -5.68837e+06    1.13001e+06   -4.55836e+06    6.86218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.12694e+02   -2.98634e+01    4.97428e-06


DD  step 45049999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       45050000    90100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18748e+04    6.10057e+04    4.05727e+04    3.57724e+03   -9.56735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91129e+04    3.39443e+05    9.13067e+05   -5.63843e+04   -7.05510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90536e+04   -5.68334e+06    1.13153e+06   -4.55181e+06    6.86345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.12342e+02   -7.27797e+01    4.96787e-06


DD  step 45054999  vol min/aver 0.659  load imb.: force  3.9%  pme mesh/force 0.596
           Step           Time
       45055000    90110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16286e+04    6.06520e+04    4.01661e+04    3.63524e+03   -9.59378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94356e+04    3.39389e+05    9.13783e+05   -5.64212e+04   -7.05537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93125e+04   -5.68338e+06    1.13184e+06   -4.55154e+06    6.86476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.12620e+02   -2.34194e+01    5.05617e-06


DD  step 45059999  vol min/aver 0.664  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       45060000    90120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21414e+04    6.09172e+04    4.01676e+04    3.75011e+03   -9.55003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92446e+04    3.39091e+05    9.17970e+05   -5.65001e+04   -7.06046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92253e+04   -5.68400e+06    1.12916e+06   -4.55484e+06    6.86607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.13215e+02   -5.47455e-01    5.01325e-06


DD  step 45064999  vol min/aver 0.709  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       45065000    90130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19985e+04    6.09709e+04    4.01441e+04    3.55754e+03   -9.46943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91769e+04    3.38600e+05    9.17333e+05   -5.65685e+04   -7.06529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90934e+04   -5.69045e+06    1.12966e+06   -4.56078e+06    6.86728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.13730e+02   -1.62261e+01    4.91360e-06


DD  step 45069999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       45070000    90140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19985e+04    6.07244e+04    4.03132e+04    3.58570e+03   -9.51469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94612e+04    3.38813e+05    9.18633e+05   -5.64595e+04   -7.06404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93035e+04   -5.68718e+06    1.13088e+06   -4.55630e+06    6.86850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.12909e+02    2.34689e+01    4.90569e-06


DD  step 45074999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.594
           Step           Time
       45075000    90150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19352e+04    6.11170e+04    4.02068e+04    3.76227e+03   -9.51370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94183e+04    3.38991e+05    9.11564e+05   -5.64054e+04   -7.05312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93131e+04   -5.68273e+06    1.13277e+06   -4.54996e+06    6.86981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.12502e+02   -4.34515e+01    4.89207e-06


DD  step 45079999  vol min/aver 0.677  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       45080000    90160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18302e+04    6.06615e+04    4.05000e+04    3.67108e+03   -9.72838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91048e+04    3.38961e+05    9.17577e+05   -5.65688e+04   -7.06184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93153e+04   -5.68651e+06    1.12936e+06   -4.55715e+06    6.87109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.13733e+02    2.63132e+01    4.91945e-06


DD  step 45084999  vol min/aver 0.659  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       45085000    90170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22802e+04    6.12096e+04    4.05086e+04    3.69414e+03   -9.53586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91092e+04    3.38995e+05    9.13505e+05   -5.64747e+04   -7.05325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93230e+04   -5.68063e+06    1.13414e+06   -4.54649e+06    6.87236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10893e+02   -2.13023e+02   -2.10567e+01    4.87744e-06


DD  step 45089999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       45090000    90180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22239e+04    6.08921e+04    4.04069e+04    3.62047e+03   -9.51418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91221e+04    3.38968e+05    9.12881e+05   -5.64952e+04   -7.06048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90298e+04   -5.68934e+06    1.13083e+06   -4.55851e+06    6.87366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.13178e+02   -8.03929e+01    4.99331e-06


DD  step 45094999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       45095000    90190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22480e+04    6.10756e+04    4.01140e+04    3.55292e+03   -9.57748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94045e+04    3.39517e+05    9.19228e+05   -5.65629e+04   -7.06196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91099e+04   -5.68385e+06    1.13366e+06   -4.55020e+06    6.87489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.13688e+02    8.54933e+01    4.85854e-06


DD  step 45099999  vol min/aver 0.686  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       45100000    90200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20579e+04    6.05802e+04    4.00172e+04    3.74193e+03   -9.57925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91981e+04    3.38806e+05    9.14536e+05   -5.64950e+04   -7.05778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96106e+04   -5.68530e+06    1.13245e+06   -4.55285e+06    6.87609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.13176e+02   -2.93837e+01    4.92386e-06


DD  step 45104999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       45105000    90210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16194e+04    6.10853e+04    4.03306e+04    3.53196e+03   -9.38421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93491e+04    3.39087e+05    9.18000e+05   -5.65121e+04   -7.06341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95317e+04   -5.68677e+06    1.13097e+06   -4.55581e+06    6.87739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.13305e+02    2.92311e+01    5.01654e-06


DD  step 45109999  vol min/aver 0.682  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       45110000    90220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20865e+04    6.05288e+04    4.06482e+04    3.64256e+03   -9.47108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92997e+04    3.38214e+05    9.13212e+05   -5.65068e+04   -7.05593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93443e+04   -5.68493e+06    1.13173e+06   -4.55320e+06    6.87866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.13265e+02   -2.65690e+01    4.87445e-06


DD  step 45114999  vol min/aver 0.634  load imb.: force  3.8%  pme mesh/force 0.575
           Step           Time
       45115000    90230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23193e+04    6.12301e+04    4.03060e+04    3.64221e+03   -9.42687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91039e+04    3.38665e+05    9.11385e+05   -5.63917e+04   -7.04763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92143e+04   -5.67759e+06    1.13099e+06   -4.54659e+06    6.87994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.12398e+02   -6.48391e+01    5.00460e-06


DD  step 45119999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       45120000    90240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16877e+04    6.02282e+04    4.04673e+04    3.62778e+03   -9.55810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94642e+04    3.39275e+05    9.16869e+05   -5.64705e+04   -7.06115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90139e+04   -5.68654e+06    1.12985e+06   -4.55669e+06    6.88116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.12992e+02   -7.05186e+00    4.86148e-06


DD  step 45124999  vol min/aver 0.671  load imb.: force  2.4%  pme mesh/force 0.565
           Step           Time
       45125000    90250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15429e+04    6.14054e+04    4.03946e+04    3.59524e+03   -9.55452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93010e+04    3.38462e+05    9.14376e+05   -5.64619e+04   -7.05948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94390e+04   -5.68698e+06    1.12986e+06   -4.55713e+06    6.88248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.12927e+02   -2.99646e+01    4.96923e-06


DD  step 45129999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       45130000    90260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18600e+04    6.01718e+04    4.02674e+04    3.66548e+03   -9.56345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91504e+04    3.39594e+05    9.16070e+05   -5.63972e+04   -7.05406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94177e+04   -5.67982e+06    1.12866e+06   -4.55116e+06    6.88376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.12439e+02   -4.15773e+00    4.89785e-06


DD  step 45134999  vol min/aver 0.655  load imb.: force  3.2%  pme mesh/force 0.595
           Step           Time
       45135000    90270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19396e+04    6.03081e+04    4.02412e+04    3.62708e+03   -9.64382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90846e+04    3.38732e+05    9.15623e+05   -5.64666e+04   -7.05989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88551e+04   -5.68759e+06    1.12668e+06   -4.56092e+06    6.88498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08845e+02   -2.12962e+02   -5.89931e+01    4.89212e-06


DD  step 45139999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       45140000    90280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18143e+04    6.14544e+04    4.02910e+04    3.54067e+03   -9.81097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93085e+04    3.38003e+05    9.17898e+05   -5.65262e+04   -7.05897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93376e+04   -5.68366e+06    1.13009e+06   -4.55357e+06    6.88625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.13412e+02    5.25823e+01    4.90143e-06


DD  step 45144999  vol min/aver 0.685  load imb.: force  4.0%  pme mesh/force 0.595
           Step           Time
       45145000    90290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20008e+04    6.08219e+04    4.04140e+04    3.54350e+03   -9.62981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95671e+04    3.38211e+05    9.21728e+05   -5.65089e+04   -7.06255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93024e+04   -5.68310e+06    1.13083e+06   -4.55227e+06    6.88752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.13281e+02    8.84170e+01    4.85589e-06


DD  step 45149999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       45150000    90300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19399e+04    6.11780e+04    4.02777e+04    3.72219e+03   -9.71470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92741e+04    3.38857e+05    9.17988e+05   -5.65041e+04   -7.05979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89285e+04   -5.68385e+06    1.13106e+06   -4.55279e+06    6.88879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.13245e+02    4.45159e+01    4.89915e-06

Writing checkpoint, step 45153500 at Mon Jan 16 17:19:29 2023



DD  step 45154999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       45155000    90310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16112e+04    6.09095e+04    4.03894e+04    3.60290e+03   -9.49285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93419e+04    3.38375e+05    9.18728e+05   -5.65161e+04   -7.06202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89395e+04   -5.68613e+06    1.13239e+06   -4.55374e+06    6.89006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.13335e+02    4.72452e+01    4.91320e-06


DD  step 45159999  vol min/aver 0.662  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       45160000    90320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16142e+04    6.05889e+04    4.01384e+04    3.62608e+03   -9.32939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90558e+04    3.39029e+05    9.15350e+05   -5.64119e+04   -7.05793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90835e+04   -5.68519e+06    1.12915e+06   -4.55604e+06    6.89123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.12550e+02   -6.06223e+01    4.82560e-06


DD  step 45164999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.573
           Step           Time
       45165000    90330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20521e+04    6.11088e+04    3.99444e+04    3.58997e+03   -9.39002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93365e+04    3.38508e+05    9.21890e+05   -5.64964e+04   -7.06369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91381e+04   -5.68401e+06    1.13267e+06   -4.55134e+06    6.89250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.13186e+02    9.61815e+01    4.83710e-06


DD  step 45169999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       45170000    90340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21329e+04    6.06886e+04    4.02577e+04    3.62339e+03   -9.35409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92533e+04    3.37985e+05    9.14588e+05   -5.64377e+04   -7.05391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95232e+04   -5.68165e+06    1.13033e+06   -4.55132e+06    6.89383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.12745e+02   -2.34683e+01    4.92314e-06


DD  step 45174999  vol min/aver 0.680  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       45175000    90350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18278e+04    6.04928e+04    4.01955e+04    3.56199e+03   -9.58218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92425e+04    3.39079e+05    9.11700e+05   -5.64140e+04   -7.05317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93096e+04   -5.68375e+06    1.13029e+06   -4.55346e+06    6.89508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.12566e+02   -7.17998e+01    4.92004e-06


DD  step 45179999  vol min/aver 0.677  load imb.: force  2.3%  pme mesh/force 0.570
           Step           Time
       45180000    90360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18411e+04    6.07494e+04    4.05064e+04    3.55746e+03   -9.69930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95825e+04    3.38125e+05    9.16886e+05   -5.64377e+04   -7.05672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91770e+04   -5.68243e+06    1.13402e+06   -4.54841e+06    6.89630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.12744e+02    4.61699e+01    4.84027e-06


DD  step 45184999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       45185000    90370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16534e+04    6.10873e+04    3.99672e+04    3.57916e+03   -9.35198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92299e+04    3.39246e+05    9.21105e+05   -5.64419e+04   -7.06196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92598e+04   -5.68262e+06    1.13060e+06   -4.55203e+06    6.89757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.12776e+02    7.25031e+01    4.92654e-06


DD  step 45189999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       45190000    90380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20492e+04    6.08192e+04    4.04447e+04    3.83479e+03   -9.48897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93665e+04    3.38331e+05    9.14036e+05   -5.64572e+04   -7.05607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91136e+04   -5.68402e+06    1.12960e+06   -4.55442e+06    6.89891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.12891e+02   -2.47239e+01    4.90251e-06


DD  step 45194999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       45195000    90390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16649e+04    6.07182e+04    4.02312e+04    3.57631e+03   -9.49391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94456e+04    3.38364e+05    9.14877e+05   -5.64192e+04   -7.05508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91995e+04   -5.68292e+06    1.13077e+06   -4.55215e+06    6.90008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.12605e+02   -4.56754e+01    4.91009e-06


DD  step 45199999  vol min/aver 0.706  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       45200000    90400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18261e+04    6.08470e+04    4.04152e+04    3.59299e+03   -9.43977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94060e+04    3.37760e+05    9.16461e+05   -5.65301e+04   -7.06197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90722e+04   -5.68856e+06    1.13327e+06   -4.55529e+06    6.90136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10652e+02   -2.13440e+02    3.64632e+00    4.85385e-06


DD  step 45204999  vol min/aver 0.704  load imb.: force  6.1%  pme mesh/force 0.607
           Step           Time
       45205000    90410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18685e+04    6.10616e+04    4.05279e+04    3.86032e+03   -9.73118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95111e+04    3.38624e+05    9.16151e+05   -5.64692e+04   -7.05708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92671e+04   -5.68241e+06    1.13161e+06   -4.55080e+06    6.90266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.12982e+02    3.04024e+01    4.99570e-06


DD  step 45209999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.589
           Step           Time
       45210000    90420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17289e+04    6.00431e+04    4.03184e+04    3.68057e+03   -9.60450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93747e+04    3.38245e+05    9.14409e+05   -5.65257e+04   -7.05697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90232e+04   -5.68628e+06    1.13193e+06   -4.55434e+06    6.90391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.13408e+02   -3.31531e+01    4.81510e-06


DD  step 45214999  vol min/aver 0.656  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       45215000    90430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19906e+04    6.11813e+04    4.02016e+04    3.62203e+03   -9.42097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91778e+04    3.38924e+05    9.19379e+05   -5.64616e+04   -7.06411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90568e+04   -5.68646e+06    1.13154e+06   -4.55492e+06    6.90519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.12924e+02   -5.16832e+00    4.96555e-06


DD  step 45219999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       45220000    90440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20558e+04    6.11374e+04    4.02778e+04    3.66147e+03   -9.51866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92457e+04    3.37581e+05    9.14014e+05   -5.64561e+04   -7.05628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91257e+04   -5.68516e+06    1.13214e+06   -4.55302e+06    6.90637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.12883e+02   -2.77978e+01    4.92370e-06


DD  step 45224999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       45225000    90450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20816e+04    6.08319e+04    4.02394e+04    3.61205e+03   -9.67815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94451e+04    3.38098e+05    9.15862e+05   -5.64322e+04   -7.05677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93555e+04   -5.68335e+06    1.13172e+06   -4.55164e+06    6.90770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.12703e+02   -2.84175e+01    4.84720e-06


DD  step 45229999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       45230000    90460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22250e+04    6.15715e+04    4.08265e+04    3.57937e+03   -9.81103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90847e+04    3.37394e+05    9.20196e+05   -5.65152e+04   -7.06138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93584e+04   -5.68347e+06    1.13393e+06   -4.54953e+06    6.90893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10834e+02   -2.13329e+02    4.21555e+01    4.88634e-06


DD  step 45234999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.591
           Step           Time
       45235000    90470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19607e+04    6.11691e+04    4.03346e+04    3.68542e+03   -9.54858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93213e+04    3.38069e+05    9.14041e+05   -5.65047e+04   -7.05826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89083e+04   -5.68683e+06    1.13235e+06   -4.55448e+06    6.91021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.13249e+02   -3.97173e+01    4.86150e-06


DD  step 45239999  vol min/aver 0.698  load imb.: force  3.7%  pme mesh/force 0.593
           Step           Time
       45240000    90480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21915e+04    6.08296e+04    4.02239e+04    3.69505e+03   -9.44977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91933e+04    3.37863e+05    9.18903e+05   -5.65206e+04   -7.06228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92866e+04   -5.68606e+06    1.13242e+06   -4.55365e+06    6.91148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.13369e+02   -1.86840e+01    4.90007e-06


DD  step 45244999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       45245000    90490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17818e+04    6.07699e+04    4.03165e+04    3.74260e+03   -9.61150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93283e+04    3.38805e+05    9.18486e+05   -5.64811e+04   -7.06336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91934e+04   -5.68703e+06    1.12965e+06   -4.55738e+06    6.91277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.13071e+02    1.58216e+01    4.84953e-06


DD  step 45249999  vol min/aver 0.663  load imb.: force  3.2%  pme mesh/force 0.573
           Step           Time
       45250000    90500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19750e+04    6.12791e+04    4.02756e+04    3.58417e+03   -9.49456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92638e+04    3.37426e+05    9.16431e+05   -5.64653e+04   -7.05751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90922e+04   -5.68414e+06    1.12909e+06   -4.55505e+06    6.91400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.12953e+02    9.60905e+00    4.88522e-06


DD  step 45254999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       45255000    90510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    6.09828e+04    4.05485e+04    3.61856e+03   -9.48236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93809e+04    3.38789e+05    9.14536e+05   -5.64761e+04   -7.05367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91974e+04   -5.68089e+06    1.13130e+06   -4.54959e+06    6.91520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.13033e+02    4.08624e+01    4.95702e-06


DD  step 45259999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       45260000    90520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17608e+04    6.06056e+04    4.02266e+04    3.63024e+03   -9.43526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92703e+04    3.38602e+05    9.15078e+05   -5.65203e+04   -7.05796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88639e+04   -5.68587e+06    1.12694e+06   -4.55893e+06    6.91656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08918e+02   -2.13367e+02   -3.11183e+01    4.94964e-06


DD  step 45264999  vol min/aver 0.660  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       45265000    90530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16216e+04    6.07942e+04    4.04813e+04    3.60528e+03   -9.64507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92877e+04    3.37930e+05    9.13049e+05   -5.64844e+04   -7.05642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91918e+04   -5.68659e+06    1.13359e+06   -4.55300e+06    6.91777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.13096e+02   -3.57939e+01    4.88461e-06


DD  step 45269999  vol min/aver 0.699  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       45270000    90540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17370e+04    6.04089e+04    4.02630e+04    3.66288e+03   -9.61347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91544e+04    3.38442e+05    9.16976e+05   -5.64332e+04   -7.05755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89658e+04   -5.68399e+06    1.12915e+06   -4.55484e+06    6.91906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09524e+02   -2.12711e+02   -4.92032e+00    4.86895e-06


DD  step 45274999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
       45275000    90550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21267e+04    6.03239e+04    4.00908e+04    3.67117e+03   -9.66910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91095e+04    3.38869e+05    9.20916e+05   -5.64888e+04   -7.06599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90719e+04   -5.68797e+06    1.12810e+06   -4.55988e+06    6.92037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09235e+02   -2.13129e+02    2.36676e+01    4.89195e-06


DD  step 45279999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       45280000    90560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19131e+04    6.13951e+04    4.02508e+04    3.62097e+03   -9.47198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92254e+04    3.38109e+05    9.17670e+05   -5.64398e+04   -7.06007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90186e+04   -5.68478e+06    1.13120e+06   -4.55358e+06    6.92158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.12760e+02    2.45514e+01    4.91508e-06


DD  step 45284999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       45285000    90570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18835e+04    6.06227e+04    4.01179e+04    3.59348e+03   -9.51270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93768e+04    3.38724e+05    9.12913e+05   -5.64918e+04   -7.05567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87381e+04   -5.68571e+06    1.13191e+06   -4.55380e+06    6.92288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.13152e+02   -4.48055e+01    4.89291e-06


DD  step 45289999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.589
           Step           Time
       45290000    90580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22845e+04    6.12815e+04    4.02873e+04    3.66447e+03   -9.63814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92419e+04    3.37651e+05    9.12840e+05   -5.64488e+04   -7.04971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93031e+04   -5.67924e+06    1.13157e+06   -4.54768e+06    6.92417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.12828e+02   -5.17395e+01    4.94563e-06


DD  step 45294999  vol min/aver 0.681  load imb.: force  3.4%  pme mesh/force 0.595
           Step           Time
       45295000    90590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17789e+04    6.08491e+04    4.02755e+04    3.61924e+03   -9.62017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94745e+04    3.38594e+05    9.17544e+05   -5.64882e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91455e+04   -5.68224e+06    1.12948e+06   -4.55276e+06    6.92545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.13125e+02    3.11288e+01    4.90042e-06


DD  step 45299999  vol min/aver 0.709  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       45300000    90600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20118e+04    6.13005e+04    4.06594e+04    3.70575e+03   -9.36279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92206e+04    3.37899e+05    9.13592e+05   -5.64862e+04   -7.05180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94659e+04   -5.67979e+06    1.13350e+06   -4.54629e+06    6.92667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.13110e+02   -7.11116e+00    4.89273e-06


DD  step 45304999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       45305000    90610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19419e+04    6.13471e+04    4.00686e+04    3.60265e+03   -9.49229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95088e+04    3.38571e+05    9.10800e+05   -5.64178e+04   -7.04868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91422e+04   -5.67961e+06    1.13450e+06   -4.54512e+06    6.92788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10989e+02   -2.12594e+02   -3.54531e+01    4.94172e-06


DD  step 45309999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       45310000    90620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19244e+04    6.10080e+04    4.03007e+04    3.61749e+03   -9.40230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92756e+04    3.37941e+05    9.19492e+05   -5.64434e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93561e+04   -5.68583e+06    1.13451e+06   -4.55132e+06    6.92914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.12787e+02    1.17970e+01    4.94463e-06


DD  step 45314999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       45315000    90630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17548e+04    6.11746e+04    4.01533e+04    3.59885e+03   -9.53838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93204e+04    3.38582e+05    9.13086e+05   -5.64162e+04   -7.05452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90804e+04   -5.68372e+06    1.13199e+06   -4.55174e+06    6.93047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.12582e+02   -3.03176e+01    4.98665e-06


DD  step 45319999  vol min/aver 0.701  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       45320000    90640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19288e+04    5.99684e+04    4.01858e+04    3.66174e+03   -9.55408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92112e+04    3.38619e+05    9.20123e+05   -5.65113e+04   -7.06465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91330e+04   -5.68788e+06    1.13059e+06   -4.55729e+06    6.93172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.13299e+02    1.85366e+01    4.91465e-06


DD  step 45324999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       45325000    90650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20003e+04    6.07820e+04    4.02089e+04    3.55030e+03   -9.64154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91640e+04    3.38968e+05    9.13237e+05   -5.64793e+04   -7.05320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92817e+04   -5.68213e+06    1.12983e+06   -4.55230e+06    6.93299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.13058e+02   -5.02990e+01    4.94313e-06

Writing checkpoint, step 45329700 at Mon Jan 16 17:34:29 2023



DD  step 45329999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       45330000    90660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17857e+04    6.10591e+04    4.01252e+04    3.73506e+03   -9.78473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93078e+04    3.38264e+05    9.16452e+05   -5.63910e+04   -7.05562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94637e+04   -5.68160e+06    1.12984e+06   -4.55177e+06    6.93427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.12393e+02    8.71098e+00    4.96706e-06


DD  step 45334999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.591
           Step           Time
       45335000    90670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22894e+04    6.08002e+04    4.03774e+04    3.61298e+03   -9.50600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93423e+04    3.38513e+05    9.15956e+05   -5.63709e+04   -7.05253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92644e+04   -5.67825e+06    1.12960e+06   -4.54865e+06    6.93560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.12242e+02   -3.50801e+01    4.86957e-06


DD  step 45339999  vol min/aver 0.700  load imb.: force  6.1%  pme mesh/force 0.603
           Step           Time
       45340000    90680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17161e+04    6.08993e+04    4.01345e+04    3.63100e+03   -9.53532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92410e+04    3.39385e+05    9.20815e+05   -5.65191e+04   -7.06491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92646e+04   -5.68588e+06    1.13266e+06   -4.55322e+06    6.93676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.13358e+02    8.50929e+01    4.94422e-06


DD  step 45344999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       45345000    90690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20781e+04    6.09809e+04    4.01039e+04    3.60915e+03   -9.45850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91422e+04    3.38143e+05    9.18094e+05   -5.64947e+04   -7.06139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87644e+04   -5.68643e+06    1.12798e+06   -4.55845e+06    6.93807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.13174e+02    4.17091e+00    4.80196e-06


DD  step 45349999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       45350000    90700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18854e+04    6.06124e+04    4.03685e+04    3.58672e+03   -9.40718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92979e+04    3.38611e+05    9.13756e+05   -5.65374e+04   -7.05677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92770e+04   -5.68532e+06    1.13144e+06   -4.55389e+06    6.93927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.13495e+02    7.62024e-02    4.89671e-06


DD  step 45354999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       45355000    90710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22893e+04    6.06768e+04    4.02702e+04    3.64616e+03   -9.35137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91716e+04    3.38181e+05    9.16681e+05   -5.64625e+04   -7.05994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89893e+04   -5.68585e+06    1.13190e+06   -4.55394e+06    6.94062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.12931e+02   -3.84128e+01    4.85320e-06


DD  step 45359999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       45360000    90720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17585e+04    6.11723e+04    4.01126e+04    3.55942e+03   -9.40231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93341e+04    3.39319e+05    9.15032e+05   -5.63714e+04   -7.05863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90796e+04   -5.68504e+06    1.13138e+06   -4.55366e+06    6.94186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.12245e+02   -4.46976e+01    4.87622e-06


DD  step 45364999  vol min/aver 0.682  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       45365000    90730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19444e+04    6.07428e+04    4.03866e+04    3.63470e+03   -9.59707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93238e+04    3.38368e+05    9.17550e+05   -5.64847e+04   -7.06176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90748e+04   -5.68682e+06    1.12863e+06   -4.55819e+06    6.94313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.13098e+02   -2.74898e+01    4.86840e-06


DD  step 45369999  vol min/aver 0.688  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       45370000    90740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21580e+04    6.01008e+04    4.04678e+04    3.61692e+03   -9.56477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91923e+04    3.38394e+05    9.18965e+05   -5.64661e+04   -7.06550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92216e+04   -5.68942e+06    1.13111e+06   -4.55830e+06    6.94435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.12958e+02   -1.67122e+01    4.95420e-06


DD  step 45374999  vol min/aver 0.670  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       45375000    90750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18113e+04    6.06706e+04    4.04806e+04    3.67733e+03   -9.67087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93152e+04    3.39098e+05    9.21454e+05   -5.65666e+04   -7.06505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91351e+04   -5.68564e+06    1.12875e+06   -4.55689e+06    6.94570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.13716e+02    6.28792e+01    4.90692e-06


DD  step 45379999  vol min/aver 0.683  load imb.: force  4.1%  pme mesh/force 0.594
           Step           Time
       45380000    90760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18627e+04    6.09626e+04    4.05953e+04    3.73428e+03   -9.60374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92038e+04    3.38438e+05    9.16906e+05   -5.64697e+04   -7.05909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93876e+04   -5.68407e+06    1.13191e+06   -4.55216e+06    6.94694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.12985e+02    1.04444e+01    4.95394e-06


DD  step 45384999  vol min/aver 0.675  load imb.: force  5.8%  pme mesh/force 0.604
           Step           Time
       45385000    90770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18974e+04    6.10874e+04    4.04593e+04    3.70012e+03   -9.61513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93616e+04    3.38531e+05    9.16736e+05   -5.63039e+04   -7.05703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93884e+04   -5.68179e+06    1.13035e+06   -4.55144e+06    6.94822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.11738e+02   -7.96449e+01    5.05942e-06


DD  step 45389999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.590
           Step           Time
       45390000    90780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20962e+04    6.10398e+04    4.02659e+04    3.65405e+03   -9.37836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92789e+04    3.38827e+05    9.18976e+05   -5.64714e+04   -7.06170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94114e+04   -5.68400e+06    1.12924e+06   -4.55476e+06    6.94949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.12999e+02    1.32581e+01    4.89553e-06


DD  step 45394999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       45395000    90790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15469e+04    6.04788e+04    4.03970e+04    3.60806e+03   -9.52272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95471e+04    3.39601e+05    9.15413e+05   -5.65056e+04   -7.05819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89250e+04   -5.68470e+06    1.13090e+06   -4.55380e+06    6.95066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.13256e+02    4.55069e+01    4.89011e-06


DD  step 45399999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       45400000    90800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16816e+04    6.08110e+04    4.05353e+04    3.57067e+03   -9.50866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91315e+04    3.38931e+05    9.19449e+05   -5.65016e+04   -7.06114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92762e+04   -5.68377e+06    1.12999e+06   -4.55378e+06    6.95197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.13226e+02    4.54884e+01    4.89548e-06


DD  step 45404999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.590
           Step           Time
       45405000    90810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20686e+04    6.05763e+04    4.05225e+04    3.62408e+03   -9.56662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94331e+04    3.38049e+05    9.18819e+05   -5.63934e+04   -7.05741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95395e+04   -5.68074e+06    1.13152e+06   -4.54922e+06    6.95323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.12411e+02    4.58913e+01    4.98601e-06


DD  step 45409999  vol min/aver 0.692  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       45410000    90820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21310e+04    6.12670e+04    4.05735e+04    3.65277e+03   -9.58691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95488e+04    3.38656e+05    9.10260e+05   -5.63902e+04   -7.04590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89638e+04   -5.67682e+06    1.13637e+06   -4.54045e+06    6.95448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11502e+02   -2.12387e+02   -3.36207e+01    4.95878e-06


DD  step 45414999  vol min/aver 0.680  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
       45415000    90830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16886e+04    6.08476e+04    4.00801e+04    3.57282e+03   -9.59238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94643e+04    3.38483e+05    9.18174e+05   -5.64397e+04   -7.06170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91522e+04   -5.68627e+06    1.12934e+06   -4.55693e+06    6.95580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.12760e+02    3.98060e+01    4.84863e-06


DD  step 45419999  vol min/aver 0.675  load imb.: force  2.3%  pme mesh/force 0.580
           Step           Time
       45420000    90840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18165e+04    6.07928e+04    3.98706e+04    3.52775e+03   -9.42559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93597e+04    3.37852e+05    9.14050e+05   -5.63918e+04   -7.05642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90859e+04   -5.68588e+06    1.13184e+06   -4.55404e+06    6.95701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.12399e+02   -3.66929e+01    4.92011e-06


DD  step 45424999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       45425000    90850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17829e+04    6.03271e+04    4.06535e+04    3.69398e+03   -9.38714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94812e+04    3.39786e+05    9.15169e+05   -5.63921e+04   -7.05722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92309e+04   -5.68288e+06    1.12768e+06   -4.55519e+06    6.95838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09121e+02   -2.12401e+02   -2.76138e+01    4.78983e-06


DD  step 45429999  vol min/aver 0.693  load imb.: force  6.1%  pme mesh/force 0.618
           Step           Time
       45430000    90860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22080e+04    6.02936e+04    4.04707e+04    3.88859e+03   -9.55702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92072e+04    3.39746e+05    9.17846e+05   -5.64758e+04   -7.05952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93370e+04   -5.68255e+06    1.12833e+06   -4.55422e+06    6.95962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.13032e+02   -1.47577e+01    4.97481e-06


DD  step 45434999  vol min/aver 0.691  load imb.: force  4.6%  pme mesh/force 0.610
           Step           Time
       45435000    90870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19387e+04    6.04241e+04    4.03534e+04    3.65351e+03   -9.52347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94899e+04    3.38826e+05    9.18059e+05   -5.64215e+04   -7.05906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94841e+04   -5.68277e+06    1.12894e+06   -4.55384e+06    6.96092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.12623e+02    2.06808e+01    4.92185e-06


DD  step 45439999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       45440000    90880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16714e+04    6.09460e+04    4.07775e+04    3.59719e+03   -9.44182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93098e+04    3.38395e+05    9.14288e+05   -5.64895e+04   -7.05452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91881e+04   -5.68228e+06    1.12994e+06   -4.55235e+06    6.96209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.13135e+02   -6.08949e+00    4.92314e-06


DD  step 45444999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       45445000    90890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16173e+04    6.09192e+04    4.06216e+04    3.63887e+03   -9.51112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94205e+04    3.39341e+05    9.15314e+05   -5.64454e+04   -7.05781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92504e+04   -5.68364e+06    1.13300e+06   -4.55064e+06    6.96340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.12802e+02   -4.73955e+00    4.98557e-06


DD  step 45449999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.584
           Step           Time
       45450000    90900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23216e+04    6.02584e+04    4.07885e+04    3.64767e+03   -9.58770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92652e+04    3.38967e+05    9.11538e+05   -5.63952e+04   -7.04855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93436e+04   -5.67841e+06    1.13158e+06   -4.54682e+06    6.96462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.12425e+02   -5.72461e+01    4.95245e-06


DD  step 45454999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.571
           Step           Time
       45455000    90910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19044e+04    6.05499e+04    4.05075e+04    3.62776e+03   -9.63328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93716e+04    3.39182e+05    9.17850e+05   -5.64982e+04   -7.06007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92472e+04   -5.68396e+06    1.13376e+06   -4.55020e+06    6.96594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.13200e+02    5.68827e+01    4.90974e-06


DD  step 45459999  vol min/aver 0.686  load imb.: force  2.3%  pme mesh/force 0.574
           Step           Time
       45460000    90920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09404e+04    6.06538e+04    4.06266e+04    3.53617e+03   -9.53845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95083e+04    3.39130e+05    9.15669e+05   -5.64625e+04   -7.05894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89759e+04   -5.68591e+06    1.12909e+06   -4.55682e+06    6.96720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09506e+02   -2.12931e+02    3.56177e+01    5.01451e-06


DD  step 45464999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       45465000    90930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21919e+04    6.07837e+04    3.99880e+04    3.65567e+03   -9.50635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92127e+04    3.38719e+05    9.20488e+05   -5.64272e+04   -7.06406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93359e+04   -5.68562e+06    1.12986e+06   -4.55576e+06    6.96850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.12666e+02    1.70914e+01    4.97644e-06


DD  step 45469999  vol min/aver 0.672  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       45470000    90940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17083e+04    6.07309e+04    4.03510e+04    3.58332e+03   -9.60611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92005e+04    3.39252e+05    9.18136e+05   -5.64202e+04   -7.05595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91753e+04   -5.67984e+06    1.12864e+06   -4.55120e+06    6.96972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.12613e+02    3.42032e+01    4.96956e-06


DD  step 45474999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.568
           Step           Time
       45475000    90950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18792e+04    6.06128e+04    4.03859e+04    3.67389e+03   -9.53758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92218e+04    3.38619e+05    9.15964e+05   -5.64674e+04   -7.06152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87059e+04   -5.68846e+06    1.12978e+06   -4.55868e+06    6.97102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.12968e+02   -5.67503e+01    4.91565e-06


DD  step 45479999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       45480000    90960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18195e+04    6.15407e+04    4.01534e+04    3.71898e+03   -9.45012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95212e+04    3.38621e+05    9.13972e+05   -5.65276e+04   -7.05500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92554e+04   -5.68238e+06    1.13246e+06   -4.54991e+06    6.97230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.13422e+02    3.26214e+01    4.95044e-06


DD  step 45484999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       45485000    90970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13606e+04    6.07387e+04    4.03821e+04    3.62203e+03   -9.57233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96165e+04    3.38834e+05    9.12690e+05   -5.64991e+04   -7.05412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92223e+04   -5.68372e+06    1.12812e+06   -4.55560e+06    6.97353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09241e+02   -2.13207e+02   -5.02548e-01    4.95987e-06


DD  step 45489999  vol min/aver 0.684  load imb.: force  4.6%  pme mesh/force 0.593
           Step           Time
       45490000    90980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19461e+04    6.12192e+04    3.99140e+04    3.67920e+03   -9.54572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91678e+04    3.38979e+05    9.18029e+05   -5.64160e+04   -7.06012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89652e+04   -5.68418e+06    1.13155e+06   -4.55263e+06    6.97481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.12581e+02   -1.80058e+01    4.91936e-06


DD  step 45494999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       45495000    90990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19746e+04    6.05848e+04    4.03560e+04    3.62697e+03   -9.48225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92354e+04    3.37885e+05    9.19614e+05   -5.65326e+04   -7.06036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92906e+04   -5.68381e+06    1.13140e+06   -4.55240e+06    6.97606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.13460e+02    3.28113e+01    4.88492e-06


DD  step 45499999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       45500000    91000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19613e+04    6.05181e+04    4.03066e+04    3.63581e+03   -9.61133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92979e+04    3.38706e+05    9.15927e+05   -5.65135e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89494e+04   -5.68663e+06    1.13226e+06   -4.55437e+06    6.97734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.13315e+02   -7.46939e+00    4.86666e-06


DD  step 45504999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.593
           Step           Time
       45505000    91010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    6.06370e+04    4.04568e+04    3.67910e+03   -9.41548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94616e+04    3.39062e+05    9.13846e+05   -5.64970e+04   -7.05506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91114e+04   -5.68309e+06    1.13372e+06   -4.54937e+06    6.97861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.13191e+02    2.30004e+01    4.89075e-06

Writing checkpoint, step 45505850 at Mon Jan 16 17:49:29 2023



DD  step 45509999  vol min/aver 0.679  load imb.: force  2.5%  pme mesh/force 0.595
           Step           Time
       45510000    91020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17765e+04    6.10374e+04    4.03232e+04    3.61229e+03   -9.53662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93518e+04    3.39225e+05    9.17536e+05   -5.64431e+04   -7.05869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91045e+04   -5.68270e+06    1.13393e+06   -4.54877e+06    6.97994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10834e+02   -2.12785e+02    2.41276e+01    4.92855e-06


DD  step 45514999  vol min/aver 0.673  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       45515000    91030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20982e+04    6.01709e+04    4.03082e+04    3.59877e+03   -9.54859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92369e+04    3.39061e+05    9.20637e+05   -5.64892e+04   -7.05976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90774e+04   -5.68161e+06    1.13111e+06   -4.55050e+06    6.98112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.13132e+02    7.81253e+01    4.91416e-06


DD  step 45519999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
       45520000    91040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17876e+04    6.07886e+04    4.04498e+04    3.58059e+03   -9.51084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91516e+04    3.38190e+05    9.16764e+05   -5.63927e+04   -7.05976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89833e+04   -5.68597e+06    1.13340e+06   -4.55257e+06    6.98240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10689e+02   -2.12406e+02   -4.87693e+01    4.96710e-06


DD  step 45524999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       45525000    91050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21116e+04    6.09587e+04    4.05510e+04    3.52481e+03   -9.48275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92256e+04    3.37891e+05    9.12512e+05   -5.64357e+04   -7.05122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95463e+04   -5.68082e+06    1.13047e+06   -4.55034e+06    6.98373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.12729e+02   -7.22730e+01    4.86238e-06


DD  step 45529999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       45530000    91060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19704e+04    6.11462e+04    4.03113e+04    3.71484e+03   -9.55156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91479e+04    3.38403e+05    9.13963e+05   -5.64640e+04   -7.05484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93097e+04   -5.68289e+06    1.12715e+06   -4.55574e+06    6.98500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08975e+02   -2.12942e+02   -3.86186e+01    4.91745e-06


DD  step 45534999  vol min/aver 0.693  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       45535000    91070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17786e+04    6.07207e+04    4.04325e+04    3.72897e+03   -9.63076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94057e+04    3.38587e+05    9.17393e+05   -5.64421e+04   -7.05655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92248e+04   -5.68136e+06    1.13184e+06   -4.54951e+06    6.98620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.12778e+02    3.05733e+01    4.95265e-06


DD  step 45539999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       45540000    91080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19778e+04    6.06213e+04    4.00877e+04    3.68129e+03   -9.58881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93255e+04    3.38224e+05    9.19967e+05   -5.65571e+04   -7.06516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91311e+04   -5.68829e+06    1.12853e+06   -4.55976e+06    6.98758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.13645e+02    4.82015e+01    4.87139e-06


DD  step 45544999  vol min/aver 0.674  load imb.: force  4.6%  pme mesh/force 0.600
           Step           Time
       45545000    91090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18984e+04    6.07624e+04    4.02258e+04    3.82756e+03   -9.55853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92152e+04    3.38318e+05    9.11025e+05   -5.64341e+04   -7.04701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88687e+04   -5.67886e+06    1.12983e+06   -4.54903e+06    6.98878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.12717e+02   -3.62570e+01    4.90276e-06


DD  step 45549999  vol min/aver 0.667  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       45550000    91100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18886e+04    6.11860e+04    4.02478e+04    3.54166e+03   -9.45657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92341e+04    3.37581e+05    9.17415e+05   -5.65080e+04   -7.05994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95755e+04   -5.68523e+06    1.13539e+06   -4.54985e+06    6.99000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11233e+02   -2.13274e+02    2.18065e+01    4.89614e-06


DD  step 45554999  vol min/aver 0.688  load imb.: force  2.3%  pme mesh/force 0.577
           Step           Time
       45555000    91110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20267e+04    6.14263e+04    4.04136e+04    3.61562e+03   -9.66399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90643e+04    3.37841e+05    9.17605e+05   -5.64511e+04   -7.05867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95286e+04   -5.68327e+06    1.13058e+06   -4.55269e+06    6.99136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.12845e+02   -2.04373e+01    4.94902e-06


DD  step 45559999  vol min/aver 0.673  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       45560000    91120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21942e+04    6.05703e+04    4.02539e+04    3.79128e+03   -9.50557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93219e+04    3.38381e+05    9.17466e+05   -5.65612e+04   -7.06272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88644e+04   -5.68795e+06    1.13325e+06   -4.55470e+06    6.99255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.13675e+02    1.06439e+01    4.90910e-06


DD  step 45564999  vol min/aver 0.690  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       45565000    91130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19724e+04    6.11018e+04    4.03390e+04    3.60135e+03   -9.54288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92357e+04    3.38103e+05    9.15239e+05   -5.64388e+04   -7.05738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87890e+04   -5.68498e+06    1.13123e+06   -4.55374e+06    6.99380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.12752e+02   -5.90399e+01    4.94550e-06


DD  step 45569999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       45570000    91140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18444e+04    6.11163e+04    3.99926e+04    3.69620e+03   -9.52155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96121e+04    3.38670e+05    9.13771e+05   -5.63961e+04   -7.05375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92403e+04   -5.68172e+06    1.13088e+06   -4.55085e+06    6.99511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.12431e+02   -3.25527e+01    4.95458e-06


DD  step 45574999  vol min/aver 0.676  load imb.: force  5.4%  pme mesh/force 0.597
           Step           Time
       45575000    91150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22316e+04    6.10531e+04    4.05597e+04    3.86981e+03   -9.40273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92522e+04    3.38177e+05    9.13459e+05   -5.63803e+04   -7.04993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91734e+04   -5.67793e+06    1.13582e+06   -4.54211e+06    6.99637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.12312e+02   -3.90076e+01    4.92830e-06


DD  step 45579999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       45580000    91160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20394e+04    6.09976e+04    4.05497e+04    3.70441e+03   -9.51716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92927e+04    3.38539e+05    9.17140e+05   -5.64556e+04   -7.06210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89790e+04   -5.68683e+06    1.13140e+06   -4.55543e+06    6.99765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.12879e+02    1.72687e+00    4.93982e-06


DD  step 45584999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.590
           Step           Time
       45585000    91170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20188e+04    6.09240e+04    4.03874e+04    3.69674e+03   -9.68276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92619e+04    3.39105e+05    9.18278e+05   -5.65086e+04   -7.05935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93200e+04   -5.68255e+06    1.13166e+06   -4.55089e+06    6.99895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.13279e+02    4.82003e+01    4.88894e-06


DD  step 45589999  vol min/aver 0.663  load imb.: force  2.8%  pme mesh/force 0.591
           Step           Time
       45590000    91180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16941e+04    6.08791e+04    4.03054e+04    3.57637e+03   -9.53858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94571e+04    3.37527e+05    9.14737e+05   -5.64297e+04   -7.05461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91378e+04   -5.68326e+06    1.13005e+06   -4.55321e+06    7.00016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.12684e+02   -7.31221e+00    4.98774e-06


DD  step 45594999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       45595000    91190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18594e+04    6.09541e+04    4.06319e+04    3.81842e+03   -9.57300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92313e+04    3.38533e+05    9.16389e+05   -5.64637e+04   -7.05469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92336e+04   -5.68008e+06    1.13552e+06   -4.54456e+06    7.00139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11269e+02   -2.12940e+02    1.93555e+01    4.85317e-06


DD  step 45599999  vol min/aver 0.670  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       45600000    91200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19299e+04    6.09982e+04    4.04017e+04    3.65805e+03   -9.35275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93148e+04    3.37998e+05    9.12223e+05   -5.64348e+04   -7.05002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92793e+04   -5.68000e+06    1.13096e+06   -4.54904e+06    7.00266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.12723e+02   -3.38462e+01    4.97770e-06


DD  step 45604999  vol min/aver 0.663  load imb.: force  2.5%  pme mesh/force 0.573
           Step           Time
       45605000    91210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18776e+04    6.08075e+04    4.02052e+04    3.62589e+03   -9.50294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91235e+04    3.38007e+05    9.14398e+05   -5.64312e+04   -7.05987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92418e+04   -5.68852e+06    1.13371e+06   -4.55481e+06    7.00396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10773e+02   -2.12696e+02   -5.33802e+01    4.98530e-06


DD  step 45609999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       45610000    91220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18906e+04    6.01951e+04    4.01539e+04    3.79708e+03   -9.49749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94423e+04    3.39014e+05    9.11693e+05   -5.63997e+04   -7.05387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92550e+04   -5.68432e+06    1.12746e+06   -4.55687e+06    7.00529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09059e+02   -2.12458e+02   -5.22823e+01    4.87223e-06


DD  step 45614999  vol min/aver 0.648  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       45615000    91230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19684e+04    6.09093e+04    4.03012e+04    3.55717e+03   -9.62721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94282e+04    3.37663e+05    9.18483e+05   -5.65011e+04   -7.06055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91017e+04   -5.68527e+06    1.12914e+06   -4.55612e+06    7.00661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.13222e+02    4.01497e+01    4.85903e-06


DD  step 45619999  vol min/aver 0.658  load imb.: force  3.9%  pme mesh/force 0.587
           Step           Time
       45620000    91240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21809e+04    6.14198e+04    4.03070e+04    3.54125e+03   -9.32309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93012e+04    3.38071e+05    9.15836e+05   -5.64488e+04   -7.06055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93171e+04   -5.68634e+06    1.13484e+06   -4.55151e+06    7.00782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11082e+02   -2.12828e+02   -6.16853e+01    4.93194e-06


DD  step 45624999  vol min/aver 0.652  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       45625000    91250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23830e+04    6.04032e+04    4.06926e+04    3.58154e+03   -9.59154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92484e+04    3.38364e+05    9.17420e+05   -5.64227e+04   -7.05794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92853e+04   -5.68258e+06    1.13430e+06   -4.54828e+06    7.00906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.12632e+02    3.45647e+00    4.90224e-06


DD  step 45629999  vol min/aver 0.657  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       45630000    91260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21010e+04    6.06901e+04    4.03501e+04    3.62667e+03   -9.58630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94087e+04    3.38382e+05    9.18793e+05   -5.64401e+04   -7.06149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93149e+04   -5.68485e+06    1.13319e+06   -4.55166e+06    7.01037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.12762e+02    5.12950e+01    5.02814e-06


DD  step 45634999  vol min/aver 0.645  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       45635000    91270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20082e+04    6.09308e+04    4.02759e+04    3.59270e+03   -9.63588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93951e+04    3.38513e+05    9.14891e+05   -5.64158e+04   -7.05613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89689e+04   -5.68361e+06    1.13045e+06   -4.55315e+06    7.01162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.12580e+02   -7.61389e+00    4.93284e-06


DD  step 45639999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       45640000    91280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19809e+04    6.06813e+04    4.04657e+04    3.68084e+03   -9.31658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93581e+04    3.38032e+05    9.13388e+05   -5.65206e+04   -7.05058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92557e+04   -5.67958e+06    1.12849e+06   -4.55108e+06    7.01294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09343e+02   -2.13369e+02   -9.72653e+00    4.92527e-06


DD  step 45644999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       45645000    91290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20120e+04    6.12553e+04    4.02552e+04    3.71610e+03   -9.46586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92138e+04    3.38663e+05    9.18293e+05   -5.64520e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91140e+04   -5.68227e+06    1.13041e+06   -4.55186e+06    7.01419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.12852e+02    4.39817e+01    4.95381e-06


DD  step 45649999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.564
           Step           Time
       45650000    91300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17841e+04    6.02809e+04    4.03127e+04    3.58146e+03   -9.48995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95096e+04    3.38041e+05    9.15496e+05   -5.64789e+04   -7.05492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94544e+04   -5.68243e+06    1.13241e+06   -4.55002e+06    7.01537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.13055e+02    8.95769e+00    4.98781e-06


DD  step 45654999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       45655000    91310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15745e+04    6.08400e+04    4.04234e+04    3.67567e+03   -9.73886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93217e+04    3.37987e+05    9.13097e+05   -5.63886e+04   -7.05189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92392e+04   -5.68186e+06    1.13261e+06   -4.54925e+06    7.01662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.12375e+02   -5.15795e+01    4.97490e-06


DD  step 45659999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       45660000    91320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19474e+04    6.07553e+04    4.00938e+04    3.63786e+03   -9.58646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91742e+04    3.38068e+05    9.12882e+05   -5.64202e+04   -7.05396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93674e+04   -5.68404e+06    1.12890e+06   -4.55514e+06    7.01798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.12613e+02   -9.22647e+01    4.87606e-06


DD  step 45664999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       45665000    91330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17234e+04    6.04430e+04    4.02682e+04    3.63708e+03   -9.41445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93856e+04    3.38811e+05    9.18479e+05   -5.65100e+04   -7.06310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90316e+04   -5.68724e+06    1.13079e+06   -4.55645e+06    7.01924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.13289e+02    2.11101e+01    4.90723e-06


DD  step 45669999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.575
           Step           Time
       45670000    91340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17173e+04    6.03649e+04    4.05115e+04    3.68781e+03   -9.62623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93153e+04    3.38549e+05    9.17918e+05   -5.64478e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91778e+04   -5.68576e+06    1.12959e+06   -4.55617e+06    7.02049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.12821e+02   -2.43953e+01    4.83111e-06


DD  step 45674999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       45675000    91350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18055e+04    6.01052e+04    4.00636e+04    3.65539e+03   -9.61246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93780e+04    3.38127e+05    9.22021e+05   -5.64511e+04   -7.06232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93193e+04   -5.68391e+06    1.12959e+06   -4.55432e+06    7.02170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.12845e+02    3.36755e+01    4.96967e-06


DD  step 45679999  vol min/aver 0.715  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       45680000    91360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    6.05451e+04    4.02107e+04    3.54637e+03   -9.51457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93464e+04    3.38885e+05    9.14109e+05   -5.65404e+04   -7.05971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92282e+04   -5.68801e+06    1.13364e+06   -4.55438e+06    7.02293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.13518e+02   -3.83017e+01    4.90543e-06

Writing checkpoint, step 45682200 at Mon Jan 16 18:04:29 2023



DD  step 45684999  vol min/aver 0.657  load imb.: force  4.9%  pme mesh/force 0.599
           Step           Time
       45685000    91370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17263e+04    6.16285e+04    4.02641e+04    3.58203e+03   -9.62233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92622e+04    3.37117e+05    9.15570e+05   -5.65105e+04   -7.05655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88939e+04   -5.68464e+06    1.13350e+06   -4.55114e+06    7.02426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10716e+02   -2.13293e+02   -7.39760e+00    4.98305e-06


DD  step 45689999  vol min/aver 0.644  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       45690000    91380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18236e+04    6.05754e+04    4.02686e+04    3.63162e+03   -9.51013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92043e+04    3.37828e+05    9.17946e+05   -5.64728e+04   -7.06128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90555e+04   -5.68693e+06    1.12700e+06   -4.55993e+06    7.02559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.13009e+02   -1.98866e+01    4.96547e-06


DD  step 45694999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       45695000    91390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20851e+04    6.08392e+04    4.03550e+04    3.64489e+03   -9.56080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91719e+04    3.38092e+05    9.12934e+05   -5.64511e+04   -7.05194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90793e+04   -5.68175e+06    1.13095e+06   -4.55080e+06    7.02680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.12845e+02   -4.94373e+01    4.86473e-06


DD  step 45699999  vol min/aver 0.683  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       45700000    91400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15372e+04    6.07362e+04    4.01634e+04    3.61788e+03   -9.46182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94865e+04    3.38044e+05    9.16174e+05   -5.64389e+04   -7.06035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91082e+04   -5.68738e+06    1.12875e+06   -4.55863e+06    7.02811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09415e+02   -2.12754e+02   -6.43893e+00    4.92639e-06


DD  step 45704999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       45705000    91410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22032e+04    6.04895e+04    4.04294e+04    3.53691e+03   -9.62510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92082e+04    3.38795e+05    9.17155e+05   -5.64798e+04   -7.06048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91596e+04   -5.68561e+06    1.13130e+06   -4.55431e+06    7.02933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.13062e+02    4.51653e+00    4.87382e-06


DD  step 45709999  vol min/aver 0.655  load imb.: force  3.4%  pme mesh/force 0.571
           Step           Time
       45710000    91420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19136e+04    6.07063e+04    4.06924e+04    3.62755e+03   -9.57066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94467e+04    3.38038e+05    9.16555e+05   -5.65342e+04   -7.06142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93748e+04   -5.68717e+06    1.13087e+06   -4.55630e+06    7.03065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.13472e+02    3.92744e+00    4.94887e-06


DD  step 45714999  vol min/aver 0.616  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       45715000    91430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17834e+04    6.08655e+04    4.05671e+04    3.50205e+03   -9.52098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94659e+04    3.38469e+05    9.16984e+05   -5.64012e+04   -7.06047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93271e+04   -5.68543e+06    1.12836e+06   -4.55707e+06    7.03192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09305e+02   -2.12469e+02    8.82530e+00    4.83935e-06


DD  step 45719999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       45720000    91440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18056e+04    6.11639e+04    4.00466e+04    3.68779e+03   -9.46431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91939e+04    3.38171e+05    9.23120e+05   -5.64812e+04   -7.06468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92041e+04   -5.68424e+06    1.13083e+06   -4.55341e+06    7.03315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.13072e+02    1.00439e+02    4.89779e-06


DD  step 45724999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
       45725000    91450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16181e+04    6.07388e+04    4.04179e+04    3.74981e+03   -9.48812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93454e+04    3.38220e+05    9.17633e+05   -5.65082e+04   -7.05645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90640e+04   -5.68166e+06    1.13206e+06   -4.54960e+06    7.03442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.13276e+02    1.77744e+01    4.86047e-06


DD  step 45729999  vol min/aver 0.669  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
       45730000    91460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20873e+04    6.06510e+04    4.05605e+04    3.52655e+03   -9.63492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93275e+04    3.37718e+05    9.15366e+05   -5.64507e+04   -7.05336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92522e+04   -5.68095e+06    1.12826e+06   -4.55270e+06    7.03567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.12842e+02    3.04559e+00    4.87015e-06


DD  step 45734999  vol min/aver 0.634  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       45735000    91470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18946e+04    6.10011e+04    4.05436e+04    3.60752e+03   -9.66055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91863e+04    3.38301e+05    9.09861e+05   -5.64200e+04   -7.04854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94395e+04   -5.68078e+06    1.13249e+06   -4.54829e+06    7.03688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.12611e+02   -8.70110e+01    4.90432e-06


DD  step 45739999  vol min/aver 0.667  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       45740000    91480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20103e+04    6.10131e+04    4.03722e+04    3.76196e+03   -9.72442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91785e+04    3.37517e+05    9.13737e+05   -5.64256e+04   -7.05153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92678e+04   -5.68082e+06    1.12922e+06   -4.55160e+06    7.03824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.12653e+02   -2.15907e+01    4.95693e-06


DD  step 45744999  vol min/aver 0.644  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       45745000    91490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20408e+04    6.10447e+04    4.02241e+04    3.59176e+03   -9.54800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93518e+04    3.37997e+05    9.20416e+05   -5.65051e+04   -7.06054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94302e+04   -5.68250e+06    1.13544e+06   -4.54705e+06    7.03941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11249e+02   -2.13252e+02    1.14458e+02    4.90820e-06


DD  step 45749999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       45750000    91500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16694e+04    6.07121e+04    4.01426e+04    3.56157e+03   -9.50040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91800e+04    3.39152e+05    9.24756e+05   -5.65148e+04   -7.06579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89484e+04   -5.68368e+06    1.12929e+06   -4.55439e+06    7.04071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.13325e+02    9.29289e+01    4.92440e-06


DD  step 45754999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.580
           Step           Time
       45755000    91510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.03314e+04    4.00609e+04    3.69368e+03   -9.42153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93010e+04    3.38847e+05    9.15004e+05   -5.64668e+04   -7.05876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91439e+04   -5.68660e+06    1.12971e+06   -4.55689e+06    7.04193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.12963e+02   -4.12636e+01    4.89147e-06


DD  step 45759999  vol min/aver 0.644  load imb.: force  2.8%  pme mesh/force 0.570
           Step           Time
       45760000    91520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14615e+04    6.11237e+04    4.03582e+04    3.59581e+03   -9.44612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94665e+04    3.38503e+05    9.20264e+05   -5.64938e+04   -7.06031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91039e+04   -5.68237e+06    1.12939e+06   -4.55299e+06    7.04325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.13167e+02    1.03864e+02    5.01791e-06


DD  step 45764999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       45765000    91530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17183e+04    6.15238e+04    4.02483e+04    3.43534e+03   -9.60632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93763e+04    3.38377e+05    9.15903e+05   -5.64503e+04   -7.05190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93529e+04   -5.67802e+06    1.13174e+06   -4.54629e+06    7.04445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.12839e+02    4.45024e+01    4.96526e-06


DD  step 45769999  vol min/aver 0.645  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       45770000    91540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18649e+04    6.10871e+04    4.08609e+04    3.57972e+03   -9.44762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93475e+04    3.38366e+05    9.13676e+05   -5.63917e+04   -7.05772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93114e+04   -5.68547e+06    1.13446e+06   -4.55100e+06    7.04574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.12398e+02   -3.12944e+01    4.98073e-06


DD  step 45774999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.595
           Step           Time
       45775000    91550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18026e+04    6.13787e+04    3.97832e+04    3.60405e+03   -9.63052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94003e+04    3.39308e+05    9.15775e+05   -5.64680e+04   -7.05929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91003e+04   -5.68523e+06    1.13051e+06   -4.55472e+06    7.04704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.12973e+02    1.86283e+01    4.93921e-06


DD  step 45779999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       45780000    91560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18277e+04    6.12608e+04    4.01842e+04    3.53641e+03   -9.52829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92531e+04    3.38362e+05    9.15292e+05   -5.64421e+04   -7.05753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93070e+04   -5.68448e+06    1.12959e+06   -4.55488e+06    7.04830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.12778e+02   -1.40984e+01    4.88005e-06


DD  step 45784999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.574
           Step           Time
       45785000    91570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22451e+04    6.02841e+04    4.05362e+04    3.63529e+03   -9.60627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93071e+04    3.37498e+05    9.13722e+05   -5.64275e+04   -7.05473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95593e+04   -5.68398e+06    1.13368e+06   -4.55030e+06    7.04947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.12667e+02   -5.41556e+01    4.93340e-06


DD  step 45789999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.594
           Step           Time
       45790000    91580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18944e+04    6.08041e+04    4.03897e+04    3.65122e+03   -9.63474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93241e+04    3.38398e+05    9.13126e+05   -5.63885e+04   -7.05433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93819e+04   -5.68338e+06    1.13178e+06   -4.55160e+06    7.05080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.12374e+02   -4.98293e+01    4.96039e-06


DD  step 45794999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       45795000    91590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22023e+04    6.12009e+04    4.00949e+04    3.75542e+03   -9.60116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92687e+04    3.38296e+05    9.14933e+05   -5.64348e+04   -7.05582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90149e+04   -5.68309e+06    1.12912e+06   -4.55397e+06    7.05208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.12723e+02   -3.13989e+01    4.88427e-06


DD  step 45799999  vol min/aver 0.659  load imb.: force  3.9%  pme mesh/force 0.593
           Step           Time
       45800000    91600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15493e+04    6.10340e+04    4.00437e+04    3.63833e+03   -9.48424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92704e+04    3.37936e+05    9.20039e+05   -5.65049e+04   -7.06317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97446e+04   -5.68591e+06    1.12874e+06   -4.55716e+06    7.05333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.13250e+02    3.23750e+01    4.92440e-06


DD  step 45804999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       45805000    91610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17751e+04    6.09229e+04    4.01534e+04    3.64353e+03   -9.54056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91744e+04    3.37757e+05    9.16115e+05   -5.64393e+04   -7.05557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92932e+04   -5.68272e+06    1.12885e+06   -4.55387e+06    7.05451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.12756e+02    3.61925e+00    4.93038e-06


DD  step 45809999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.561
           Step           Time
       45810000    91620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22268e+04    6.11445e+04    4.01945e+04    3.76918e+03   -9.52010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92547e+04    3.38464e+05    9.19661e+05   -5.64131e+04   -7.06561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91313e+04   -5.68770e+06    1.13534e+06   -4.55236e+06    7.05577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.12559e+02    8.29468e-02    4.92286e-06


DD  step 45814999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.590
           Step           Time
       45815000    91630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18222e+04    6.13240e+04    4.04144e+04    3.59253e+03   -9.53451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95939e+04    3.39203e+05    9.18132e+05   -5.65051e+04   -7.05680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94537e+04   -5.67931e+06    1.13322e+06   -4.54609e+06    7.05708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.13252e+02    6.73118e+01    4.93543e-06


DD  step 45819999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.572
           Step           Time
       45820000    91640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13640e+04    6.07925e+04    4.03675e+04    3.59174e+03   -9.69723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93441e+04    3.38258e+05    9.14322e+05   -5.64454e+04   -7.05821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91213e+04   -5.68719e+06    1.13367e+06   -4.55352e+06    7.05817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10761e+02   -2.12802e+02   -1.87361e+01    4.88501e-06


DD  step 45824999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.600
           Step           Time
       45825000    91650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19538e+04    6.05320e+04    4.01076e+04    3.75530e+03   -9.74462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93461e+04    3.38891e+05    9.13315e+05   -5.64903e+04   -7.05706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94047e+04   -5.68599e+06    1.12838e+06   -4.55761e+06    7.05961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.13141e+02   -1.51825e+01    4.91963e-06


DD  step 45829999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.590
           Step           Time
       45830000    91660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23364e+04    6.04908e+04    4.05750e+04    3.68019e+03   -9.53529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92961e+04    3.38507e+05    9.16716e+05   -5.64413e+04   -7.05363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93452e+04   -5.67866e+06    1.13200e+06   -4.54667e+06    7.06085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.12772e+02   -3.35165e+00    4.87089e-06


DD  step 45834999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       45835000    91670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19551e+04    6.07629e+04    4.00459e+04    3.56620e+03   -9.50550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93221e+04    3.38720e+05    9.20683e+05   -5.65230e+04   -7.06428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90112e+04   -5.68624e+06    1.12857e+06   -4.55767e+06    7.06210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.13387e+02    7.57820e+01    4.89390e-06


DD  step 45839999  vol min/aver 0.664  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       45840000    91680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15263e+04    6.07210e+04    4.02889e+04    3.63503e+03   -9.43181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96418e+04    3.39035e+05    9.19242e+05   -5.64122e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93939e+04   -5.68483e+06    1.13450e+06   -4.55033e+06    7.06333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.12552e+02    7.41598e+01    4.86630e-06


DD  step 45844999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       45845000    91690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16552e+04    5.98415e+04    4.05917e+04    3.76265e+03   -9.71160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93880e+04    3.39702e+05    9.15058e+05   -5.64530e+04   -7.05326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92281e+04   -5.68019e+06    1.12842e+06   -4.55177e+06    7.06453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.12859e+02    2.09922e+01    4.84191e-06


DD  step 45849999  vol min/aver 0.674  load imb.: force  3.7%  pme mesh/force 0.598
           Step           Time
       45850000    91700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15730e+04    6.05286e+04    3.99850e+04    3.44459e+03   -9.63731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93691e+04    3.39080e+05    9.15198e+05   -5.64193e+04   -7.05685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95601e+04   -5.68417e+06    1.12566e+06   -4.55850e+06    7.06586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08568e+02   -2.12606e+02   -1.95844e+01    4.85814e-06


DD  step 45854999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
       45855000    91710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19735e+04    6.05532e+04    4.04345e+04    3.75429e+03   -9.74501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94245e+04    3.38587e+05    9.17855e+05   -5.64528e+04   -7.06205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91205e+04   -5.68654e+06    1.12854e+06   -4.55801e+06    7.06715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.12858e+02    1.85840e+01    4.90470e-06

Writing checkpoint, step 45858400 at Mon Jan 16 18:19:29 2023



DD  step 45859999  vol min/aver 0.657  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       45860000    91720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19557e+04    6.07114e+04    4.03960e+04    3.68979e+03   -9.56377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94109e+04    3.38370e+05    9.13910e+05   -5.65013e+04   -7.05895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91976e+04   -5.68738e+06    1.13236e+06   -4.55502e+06    7.06844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.13224e+02   -4.55179e+01    4.96123e-06


DD  step 45864999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.572
           Step           Time
       45865000    91730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    6.06867e+04    4.05073e+04    3.62146e+03   -9.63524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93367e+04    3.39375e+05    9.14502e+05   -5.65553e+04   -7.05994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90685e+04   -5.68718e+06    1.12965e+06   -4.55753e+06    7.06972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.13631e+02   -3.28162e+01    4.91404e-06


DD  step 45869999  vol min/aver 0.688  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       45870000    91740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18377e+04    6.06507e+04    4.00804e+04    3.64054e+03   -9.62035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93478e+04    3.39266e+05    9.18983e+05   -5.64959e+04   -7.06579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90531e+04   -5.68904e+06    1.12947e+06   -4.55958e+06    7.07100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.13183e+02    3.80357e+01    4.82982e-06


DD  step 45874999  vol min/aver 0.687  load imb.: force  4.1%  pme mesh/force 0.589
           Step           Time
       45875000    91750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20599e+04    6.10585e+04    4.04001e+04    3.70188e+03   -9.54483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92276e+04    3.38394e+05    9.13659e+05   -5.64348e+04   -7.05404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97937e+04   -5.68173e+06    1.12965e+06   -4.55208e+06    7.07223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.12722e+02   -4.18123e+01    4.92092e-06


DD  step 45879999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.570
           Step           Time
       45880000    91760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21236e+04    6.07687e+04    4.02714e+04    3.53456e+03   -9.68089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93179e+04    3.38456e+05    9.18814e+05   -5.64676e+04   -7.05922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90764e+04   -5.68301e+06    1.12864e+06   -4.55437e+06    7.07352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09384e+02   -2.12969e+02    3.28751e+01    4.88193e-06


DD  step 45884999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       45885000    91770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15953e+04    6.15712e+04    4.05630e+04    3.72190e+03   -9.52439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93189e+04    3.37558e+05    9.18171e+05   -5.64292e+04   -7.05878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92664e+04   -5.68296e+06    1.13102e+06   -4.55194e+06    7.07481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.12680e+02    2.14427e+01    4.82595e-06


DD  step 45889999  vol min/aver 0.693  load imb.: force  2.6%  pme mesh/force 0.581
           Step           Time
       45890000    91780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20959e+04    6.10673e+04    4.01507e+04    3.66977e+03   -9.58261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91560e+04    3.38301e+05    9.12007e+05   -5.63475e+04   -7.05065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96540e+04   -5.68047e+06    1.12836e+06   -4.55212e+06    7.07602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.12066e+02   -8.75270e+01    4.87158e-06


DD  step 45894999  vol min/aver 0.665  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       45895000    91790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17839e+04    6.10862e+04    4.02229e+04    3.46729e+03   -9.61570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95820e+04    3.39237e+05    9.13097e+05   -5.64640e+04   -7.05234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92489e+04   -5.68070e+06    1.12974e+06   -4.55096e+06    7.07724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09685e+02   -2.12943e+02   -2.24428e+00    4.89921e-06


DD  step 45899999  vol min/aver 0.669  load imb.: force  5.9%  pme mesh/force 0.617
           Step           Time
       45900000    91800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20982e+04    6.12870e+04    4.04064e+04    3.53231e+03   -9.58699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93100e+04    3.38107e+05    9.16050e+05   -5.64924e+04   -7.05758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90794e+04   -5.68379e+06    1.13397e+06   -4.54982e+06    7.07854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10844e+02   -2.13156e+02   -3.61441e+00    4.91780e-06


DD  step 45904999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.590
           Step           Time
       45905000    91810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21160e+04    6.09482e+04    4.01647e+04    3.72491e+03   -9.33840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91826e+04    3.38123e+05    9.22125e+05   -5.65639e+04   -7.06621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89980e+04   -5.68673e+06    1.13437e+06   -4.55236e+06    7.07973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10955e+02   -2.13696e+02    8.18031e+01    4.88657e-06


DD  step 45909999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       45910000    91820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18147e+04    6.04715e+04    4.01603e+04    3.76420e+03   -9.75281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91844e+04    3.38112e+05    9.24402e+05   -5.65126e+04   -7.06758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91183e+04   -5.68682e+06    1.12584e+06   -4.56098e+06    7.08105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08615e+02   -2.13309e+02    7.90581e+01    4.88838e-06


DD  step 45914999  vol min/aver 0.677  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
       45915000    91830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17365e+04    6.12521e+04    4.03388e+04    3.74051e+03   -9.80430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95907e+04    3.38202e+05    9.21953e+05   -5.65307e+04   -7.06375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94799e+04   -5.68379e+06    1.13106e+06   -4.55274e+06    7.08235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10046e+02   -2.13445e+02    1.27997e+02    4.92223e-06


DD  step 45919999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       45920000    91840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16834e+04    6.03074e+04    4.02285e+04    3.66386e+03   -9.56360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92095e+04    3.38835e+05    9.17594e+05   -5.64686e+04   -7.05853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93974e+04   -5.68364e+06    1.13332e+06   -4.55033e+06    7.08354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.12977e+02    2.83963e+01    4.90643e-06


DD  step 45924999  vol min/aver 0.681  load imb.: force  4.2%  pme mesh/force 0.594
           Step           Time
       45925000    91850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23827e+04    6.02637e+04    4.01075e+04    3.62092e+03   -9.68950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89427e+04    3.37210e+05    9.17366e+05   -5.64682e+04   -7.06144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92348e+04   -5.68847e+06    1.13042e+06   -4.55804e+06    7.08488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.12974e+02   -5.11884e+01    4.81769e-06


DD  step 45929999  vol min/aver 0.689  load imb.: force  4.1%  pme mesh/force 0.590
           Step           Time
       45930000    91860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16590e+04    6.10920e+04    3.99006e+04    3.56978e+03   -9.57251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93432e+04    3.38150e+05    9.15753e+05   -5.63928e+04   -7.05646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94788e+04   -5.68348e+06    1.13308e+06   -4.55040e+06    7.08616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.12406e+02    1.30583e+00    4.81421e-06


DD  step 45934999  vol min/aver 0.670  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       45935000    91870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16261e+04    6.07770e+04    4.02883e+04    3.71040e+03   -9.62838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94794e+04    3.38054e+05    9.16655e+05   -5.64001e+04   -7.05698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93089e+04   -5.68311e+06    1.13361e+06   -4.54951e+06    7.08736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.12462e+02   -1.12673e+01    4.95364e-06


DD  step 45939999  vol min/aver 0.661  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       45940000    91880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20397e+04    6.12659e+04    4.00139e+04    3.77201e+03   -9.72186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95129e+04    3.37238e+05    9.19291e+05   -5.64203e+04   -7.05456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94269e+04   -5.67814e+06    1.13363e+06   -4.54450e+06    7.08865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.12613e+02    5.74397e+01    4.81901e-06


DD  step 45944999  vol min/aver 0.667  load imb.: force  3.7%  pme mesh/force 0.559
           Step           Time
       45945000    91890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18748e+04    6.02730e+04    4.00982e+04    3.53304e+03   -9.46043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92971e+04    3.38716e+05    9.19469e+05   -5.66052e+04   -7.06293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91284e+04   -5.68661e+06    1.12946e+06   -4.55714e+06    7.08996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.14008e+02    5.93247e+01    4.90907e-06


DD  step 45949999  vol min/aver 0.686  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
       45950000    91900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19735e+04    6.05076e+04    4.00814e+04    3.53092e+03   -9.57014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94221e+04    3.38693e+05    9.17169e+05   -5.64223e+04   -7.05823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97061e+04   -5.68314e+06    1.12637e+06   -4.55676e+06    7.09129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.12628e+02   -1.23087e+01    4.80093e-06


DD  step 45954999  vol min/aver 0.704  load imb.: force  9.2%  pme mesh/force 0.657
           Step           Time
       45955000    91910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17967e+04    6.01810e+04    4.00204e+04    3.87863e+03   -9.60138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95896e+04    3.37922e+05    9.17033e+05   -5.64846e+04   -7.06134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91060e+04   -5.68789e+06    1.12998e+06   -4.55791e+06    7.09246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.13098e+02    7.89804e+00    4.89637e-06


DD  step 45959999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.590
           Step           Time
       45960000    91920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17204e+04    6.11709e+04    4.04847e+04    3.54749e+03   -9.59389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93022e+04    3.37835e+05    9.14980e+05   -5.64486e+04   -7.05335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93517e+04   -5.68100e+06    1.12735e+06   -4.55365e+06    7.09375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09029e+02   -2.12826e+02    1.53483e+01    4.86548e-06


DD  step 45964999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       45965000    91930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16876e+04    6.07064e+04    4.00228e+04    3.80765e+03   -9.70149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91861e+04    3.38985e+05    9.20084e+05   -5.64741e+04   -7.06473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91082e+04   -5.68732e+06    1.13004e+06   -4.55727e+06    7.09502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.13018e+02    1.18766e+01    4.92804e-06


DD  step 45969999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.568
           Step           Time
       45970000    91940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18620e+04    6.09272e+04    4.02611e+04    3.57648e+03   -9.42475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93103e+04    3.38294e+05    9.19692e+05   -5.64747e+04   -7.06421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92233e+04   -5.68696e+06    1.12849e+06   -4.55848e+06    7.09632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.13023e+02    1.32633e+01    4.87884e-06


DD  step 45974999  vol min/aver 0.676  load imb.: force  5.2%  pme mesh/force 0.592
           Step           Time
       45975000    91950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23741e+04    6.05946e+04    4.01405e+04    3.50800e+03   -9.50665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93508e+04    3.38738e+05    9.18274e+05   -5.64328e+04   -7.06153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92429e+04   -5.68525e+06    1.12738e+06   -4.55787e+06    7.09765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09038e+02   -2.12707e+02   -9.75641e+00    4.85180e-06


DD  step 45979999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.589
           Step           Time
       45980000    91960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21484e+04    6.07668e+04    4.02869e+04    3.47043e+03   -9.69056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94112e+04    3.38503e+05    9.19600e+05   -5.65053e+04   -7.06070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92292e+04   -5.68348e+06    1.13091e+06   -4.55258e+06    7.09884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.13254e+02    5.68998e+01    4.83197e-06


DD  step 45984999  vol min/aver 0.671  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       45985000    91970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22722e+04    6.13009e+04    4.03770e+04    3.74192e+03   -9.60244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92283e+04    3.38313e+05    9.15020e+05   -5.63868e+04   -7.05476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92823e+04   -5.68121e+06    1.13038e+06   -4.55083e+06    7.10014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.12361e+02   -7.64032e+00    4.82371e-06


DD  step 45989999  vol min/aver 0.694  load imb.: force  6.1%  pme mesh/force 0.614
           Step           Time
       45990000    91980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19758e+04    6.01803e+04    4.00020e+04    3.58071e+03   -9.56801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94357e+04    3.40006e+05    9.22193e+05   -5.65024e+04   -7.06891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91816e+04   -5.68842e+06    1.13217e+06   -4.55625e+06    7.10132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.13232e+02    4.63176e+01    4.91706e-06


DD  step 45994999  vol min/aver 0.667  load imb.: force  4.3%  pme mesh/force 0.600
           Step           Time
       45995000    91990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17069e+04    6.04925e+04    4.03803e+04    3.83467e+03   -9.58087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92922e+04    3.38707e+05    9.17650e+05   -5.64293e+04   -7.05946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92575e+04   -5.68415e+06    1.13159e+06   -4.55256e+06    7.10261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.12681e+02    1.06858e+01    4.94373e-06


DD  step 45999999  vol min/aver 0.681  load imb.: force  4.1%  pme mesh/force 0.596
           Step           Time
       46000000    92000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17231e+04    6.08061e+04    4.01947e+04    3.60124e+03   -9.44146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91177e+04    3.38499e+05    9.20790e+05   -5.64669e+04   -7.06592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95296e+04   -5.68756e+06    1.13040e+06   -4.55716e+06    7.10387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09867e+02   -2.12964e+02    1.21333e+01    4.76473e-06


DD  step 46004999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.587
           Step           Time
       46005000    92010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18170e+04    6.05622e+04    4.03893e+04    3.60431e+03   -9.60994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94247e+04    3.38366e+05    9.15258e+05   -5.63897e+04   -7.05663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91446e+04   -5.68406e+06    1.13024e+06   -4.55382e+06    7.10513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.12383e+02   -2.94951e+01    4.90439e-06


DD  step 46009999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       46010000    92020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23427e+04    6.05496e+04    4.04235e+04    3.55695e+03   -9.77010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91340e+04    3.37926e+05    9.15110e+05   -5.64204e+04   -7.05504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90763e+04   -5.68312e+06    1.13109e+06   -4.55203e+06    7.10645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.12614e+02   -3.16146e+01    4.92761e-06


DD  step 46014999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       46015000    92030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18593e+04    6.07676e+04    4.02909e+04    3.53699e+03   -9.50925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92559e+04    3.38216e+05    9.13809e+05   -5.64224e+04   -7.05655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91376e+04   -5.68561e+06    1.13032e+06   -4.55528e+06    7.10771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.12629e+02   -1.01002e+02    4.89797e-06


DD  step 46019999  vol min/aver 0.663  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       46020000    92040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16145e+04    6.09315e+04    4.04078e+04    3.68669e+03   -9.45860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94182e+04    3.39177e+05    9.13424e+05   -5.64565e+04   -7.05342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89061e+04   -5.68177e+06    1.13284e+06   -4.54893e+06    7.10895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.12886e+02   -1.17068e+01    4.91522e-06


DD  step 46024999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.588
           Step           Time
       46025000    92050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19181e+04    6.05796e+04    4.00706e+04    3.63738e+03   -9.61136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94827e+04    3.40147e+05    9.20058e+05   -5.64816e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93474e+04   -5.68178e+06    1.13123e+06   -4.55055e+06    7.11020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.13075e+02    4.60388e+01    4.84011e-06


DD  step 46029999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       46030000    92060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22573e+04    6.10422e+04    4.02730e+04    3.71324e+03   -9.75966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92227e+04    3.39009e+05    9.12724e+05   -5.63881e+04   -7.05529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88318e+04   -5.68436e+06    1.12941e+06   -4.55495e+06    7.11155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.12371e+02   -1.02528e+02    4.89377e-06

Writing checkpoint, step 46034450 at Mon Jan 16 18:34:29 2023



DD  step 46034999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       46035000    92070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17760e+04    6.02343e+04    4.02105e+04    3.63596e+03   -9.56507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95187e+04    3.39341e+05    9.18424e+05   -5.65526e+04   -7.06376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91268e+04   -5.68761e+06    1.13403e+06   -4.55358e+06    7.11271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.13611e+02    2.54326e+01    4.81138e-06


DD  step 46039999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       46040000    92080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18783e+04    6.09077e+04    4.02296e+04    3.60284e+03   -9.53127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91861e+04    3.39122e+05    9.14422e+05   -5.64589e+04   -7.05936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91886e+04   -5.68682e+06    1.13025e+06   -4.55657e+06    7.11400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.12904e+02   -3.48285e+01    4.86799e-06


DD  step 46044999  vol min/aver 0.655  load imb.: force  5.0%  pme mesh/force 0.598
           Step           Time
       46045000    92090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20017e+04    6.13627e+04    4.04577e+04    3.73203e+03   -9.85713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92034e+04    3.39503e+05    9.16186e+05   -5.64289e+04   -7.05853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89397e+04   -5.68343e+06    1.13162e+06   -4.55181e+06    7.11524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.12678e+02    1.25924e+01    4.87633e-06


DD  step 46049999  vol min/aver 0.666  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       46050000    92100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17666e+04    6.10201e+04    4.04714e+04    3.68151e+03   -9.70246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91937e+04    3.39623e+05    9.17410e+05   -5.64990e+04   -7.06452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88048e+04   -5.68875e+06    1.13195e+06   -4.55680e+06    7.11648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.13206e+02   -5.24902e-02    4.81031e-06


DD  step 46054999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       46055000    92110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20223e+04    6.01315e+04    4.04200e+04    3.64539e+03   -9.37477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90628e+04    3.39741e+05    9.16591e+05   -5.63934e+04   -7.05846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90750e+04   -5.68354e+06    1.13095e+06   -4.55259e+06    7.11772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.12411e+02   -2.67894e+01    4.93522e-06


DD  step 46059999  vol min/aver 0.625  load imb.: force  3.2%  pme mesh/force 0.590
           Step           Time
       46060000    92120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17359e+04    6.04731e+04    4.02650e+04    3.60264e+03   -9.69253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91845e+04    3.39659e+05    9.17885e+05   -5.64996e+04   -7.06202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90773e+04   -5.68633e+06    1.12932e+06   -4.55701e+06    7.11902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.13211e+02   -4.26332e+00    4.82313e-06


DD  step 46064999  vol min/aver 0.701  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       46065000    92130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15458e+04    6.07674e+04    4.02865e+04    3.71160e+03   -9.50570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94381e+04    3.39512e+05    9.16060e+05   -5.64598e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91938e+04   -5.68329e+06    1.12838e+06   -4.55491e+06    7.12030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.12911e+02    1.18988e+01    4.92205e-06


DD  step 46069999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       46070000    92140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24100e+04    6.10105e+04    4.03463e+04    3.66224e+03   -9.63042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92437e+04    3.39459e+05    9.17905e+05   -5.64580e+04   -7.05849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90696e+04   -5.68148e+06    1.13098e+06   -4.55050e+06    7.12159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.12897e+02   -7.12500e+00    4.85076e-06


DD  step 46074999  vol min/aver 0.680  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       46075000    92150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18310e+04    6.07731e+04    4.04000e+04    3.46788e+03   -9.56579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93239e+04    3.39074e+05    9.15689e+05   -5.64416e+04   -7.05996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94035e+04   -5.68601e+06    1.13272e+06   -4.55329e+06    7.12275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.12773e+02   -8.05524e+00    4.87873e-06


DD  step 46079999  vol min/aver 0.673  load imb.: force  5.7%  pme mesh/force 0.595
           Step           Time
       46080000    92160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17660e+04    6.01380e+04    4.06259e+04    3.49606e+03   -9.39267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93083e+04    3.39018e+05    9.17844e+05   -5.65469e+04   -7.06288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91003e+04   -5.68752e+06    1.12965e+06   -4.55787e+06    7.12406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.13568e+02    2.52436e+01    4.91235e-06


DD  step 46084999  vol min/aver 0.676  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       46085000    92170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18263e+04    6.04001e+04    4.05875e+04    3.73055e+03   -9.63316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94580e+04    3.39478e+05    9.19175e+05   -5.64372e+04   -7.06296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92641e+04   -5.68511e+06    1.13179e+06   -4.55332e+06    7.12537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.12741e+02    2.30037e+01    4.85136e-06


DD  step 46089999  vol min/aver 0.686  load imb.: force  4.2%  pme mesh/force 0.588
           Step           Time
       46090000    92180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20264e+04    6.09323e+04    4.01787e+04    3.57881e+03   -9.72737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95178e+04    3.39092e+05    9.14917e+05   -5.63976e+04   -7.05302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92135e+04   -5.67969e+06    1.12906e+06   -4.55063e+06    7.12668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.12442e+02   -3.48617e+01    4.86478e-06


DD  step 46094999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.587
           Step           Time
       46095000    92190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16920e+04    6.05221e+04    4.04820e+04    3.55923e+03   -9.66638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93672e+04    3.39149e+05    9.19815e+05   -5.65002e+04   -7.06424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91119e+04   -5.68671e+06    1.13170e+06   -4.55501e+06    7.12787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.13215e+02    1.88170e+01    4.96809e-06


DD  step 46099999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       46100000    92200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18451e+04    6.10927e+04    4.03887e+04    3.49881e+03   -9.73983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93117e+04    3.38730e+05    9.19362e+05   -5.65421e+04   -7.06464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90558e+04   -5.68764e+06    1.13361e+06   -4.55403e+06    7.12917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.13531e+02    8.38308e+01    4.87526e-06


DD  step 46104999  vol min/aver 0.659  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       46105000    92210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19961e+04    6.14876e+04    3.98512e+04    3.69059e+03   -9.76067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92690e+04    3.38592e+05    9.18031e+05   -5.64450e+04   -7.06013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89655e+04   -5.68445e+06    1.13140e+06   -4.55305e+06    7.13056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.12799e+02    2.24039e+01    4.88941e-06


DD  step 46109999  vol min/aver 0.690  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       46110000    92220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19660e+04    6.09485e+04    4.03990e+04    3.66265e+03   -9.59000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91850e+04    3.38830e+05    9.13962e+05   -5.65040e+04   -7.06423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90348e+04   -5.69234e+06    1.13025e+06   -4.56209e+06    7.13177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.13244e+02   -5.16576e+01    4.87510e-06


DD  step 46114999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       46115000    92230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16351e+04    6.11322e+04    4.03153e+04    3.51556e+03   -9.78433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94736e+04    3.39042e+05    9.16495e+05   -5.64984e+04   -7.06056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92363e+04   -5.68600e+06    1.13081e+06   -4.55519e+06    7.13298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.13201e+02   -4.58447e+00    4.93060e-06


DD  step 46119999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.588
           Step           Time
       46120000    92240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18894e+04    6.09767e+04    4.01236e+04    3.48133e+03   -9.64663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92027e+04    3.38121e+05    9.17447e+05   -5.64816e+04   -7.06029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90071e+04   -5.68617e+06    1.12928e+06   -4.55688e+06    7.13418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.13075e+02   -1.72881e+00    4.96221e-06


DD  step 46124999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       46125000    92250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24375e+04    6.10136e+04    4.02574e+04    3.63750e+03   -9.57748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93902e+04    3.38161e+05    9.13269e+05   -5.65272e+04   -7.05061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92922e+04   -5.67925e+06    1.13361e+06   -4.54564e+06    7.13549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10746e+02   -2.13419e+02    1.40415e+01    4.91377e-06


DD  step 46129999  vol min/aver 0.653  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       46130000    92260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21978e+04    6.03562e+04    4.02396e+04    3.64156e+03   -9.64887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93462e+04    3.39611e+05    9.21554e+05   -5.64123e+04   -7.06633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92075e+04   -5.68624e+06    1.13323e+06   -4.55301e+06    7.13682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.12553e+02    2.84278e+01    4.79404e-06


DD  step 46134999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       46135000    92270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14371e+04    6.10168e+04    4.03029e+04    3.61379e+03   -9.63564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95169e+04    3.39445e+05    9.21845e+05   -5.64664e+04   -7.06523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89821e+04   -5.68518e+06    1.13113e+06   -4.55404e+06    7.13803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.12961e+02    1.00741e+02    4.86943e-06


DD  step 46139999  vol min/aver 0.671  load imb.: force  3.7%  pme mesh/force 0.596
           Step           Time
       46140000    92280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20739e+04    6.11075e+04    4.04482e+04    3.65768e+03   -9.57806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92855e+04    3.38926e+05    9.20568e+05   -5.64837e+04   -7.06315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92709e+04   -5.68387e+06    1.13199e+06   -4.55188e+06    7.13934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.13091e+02    4.19052e+01    4.81946e-06


DD  step 46144999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.595
           Step           Time
       46145000    92290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16686e+04    6.05710e+04    4.05054e+04    3.76297e+03   -9.72898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93169e+04    3.38825e+05    9.13801e+05   -5.64433e+04   -7.05625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93531e+04   -5.68462e+06    1.12889e+06   -4.55573e+06    7.14056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.12787e+02   -2.71904e+01    4.86762e-06


DD  step 46149999  vol min/aver 0.677  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       46150000    92300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20163e+04    6.02835e+04    4.04961e+04    3.65284e+03   -9.67557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93694e+04    3.39076e+05    9.17229e+05   -5.64823e+04   -7.06381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93811e+04   -5.68846e+06    1.12786e+06   -4.56060e+06    7.14182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.13081e+02   -3.82091e+01    4.83287e-06


DD  step 46154999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       46155000    92310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18728e+04    6.00176e+04    4.05699e+04    3.64776e+03   -9.68098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93457e+04    3.39209e+05    9.16620e+05   -5.64198e+04   -7.05941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90622e+04   -5.68517e+06    1.13047e+06   -4.55470e+06    7.14305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.12609e+02   -2.20692e+01    4.85360e-06


DD  step 46159999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       46160000    92320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18775e+04    6.04340e+04    4.03749e+04    3.56748e+03   -9.53068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93988e+04    3.39296e+05    9.14150e+05   -5.64464e+04   -7.05398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90756e+04   -5.68179e+06    1.13048e+06   -4.55131e+06    7.14434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.12810e+02   -3.39087e+00    4.91042e-06


DD  step 46164999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
       46165000    92330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24557e+04    6.07735e+04    4.02742e+04    3.65369e+03   -9.70188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93179e+04    3.38184e+05    9.20014e+05   -5.64178e+04   -7.06338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94717e+04   -5.68535e+06    1.13199e+06   -4.55336e+06    7.14561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.12594e+02    3.42293e+01    4.91423e-06


DD  step 46169999  vol min/aver 0.667  load imb.: force  5.2%  pme mesh/force 0.598
           Step           Time
       46170000    92340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16936e+04    6.08284e+04    3.98826e+04    3.62710e+03   -9.77135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94374e+04    3.38455e+05    9.13739e+05   -5.65158e+04   -7.05697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86874e+04   -5.68691e+06    1.13084e+06   -4.55607e+06    7.14686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.13333e+02   -7.11366e+00    4.91003e-06


DD  step 46174999  vol min/aver 0.652  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       46175000    92350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21257e+04    6.13801e+04    4.03290e+04    3.76063e+03   -9.64977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89844e+04    3.38976e+05    9.13747e+05   -5.64124e+04   -7.05476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91024e+04   -5.68241e+06    1.13176e+06   -4.55066e+06    7.14814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.12554e+02   -4.82471e+01    4.95738e-06


DD  step 46179999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       46180000    92360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15593e+04    6.05839e+04    3.99784e+04    3.65947e+03   -9.55034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95435e+04    3.39658e+05    9.18488e+05   -5.64275e+04   -7.06282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91637e+04   -5.68616e+06    1.12769e+06   -4.55847e+06    7.14941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.12667e+02    2.12856e+01    4.88814e-06


DD  step 46184999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       46185000    92370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21193e+04    6.12636e+04    4.04106e+04    3.63168e+03   -9.51517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93698e+04    3.38601e+05    9.14969e+05   -5.63644e+04   -7.05518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93643e+04   -5.68133e+06    1.13548e+06   -4.54584e+06    7.15062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.12193e+02   -4.11569e+01    4.95651e-06


DD  step 46189999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.569
           Step           Time
       46190000    92380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17551e+04    6.14078e+04    4.02176e+04    3.79459e+03   -9.80572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94301e+04    3.39188e+05    9.13987e+05   -5.63812e+04   -7.05161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91158e+04   -5.67890e+06    1.13182e+06   -4.54708e+06    7.15190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.12319e+02   -2.48032e+01    4.81853e-06


DD  step 46194999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       46195000    92390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.02261e+04    4.04328e+04    3.77525e+03   -9.65419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95838e+04    3.38499e+05    9.18518e+05   -5.64169e+04   -7.05872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90498e+04   -5.68302e+06    1.12965e+06   -4.55336e+06    7.15313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.12587e+02    6.38250e+01    4.89050e-06


DD  step 46199999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       46200000    92400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    5.99518e+04    4.03967e+04    3.60159e+03   -9.66113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90748e+04    3.39511e+05    9.19667e+05   -5.64644e+04   -7.06169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92461e+04   -5.68474e+06    1.12953e+06   -4.55521e+06    7.15438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.12945e+02    2.14706e+00    4.89110e-06


DD  step 46204999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       46205000    92410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18102e+04    6.10511e+04    4.03004e+04    3.67924e+03   -9.52590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91637e+04    3.38553e+05    9.21378e+05   -5.64321e+04   -7.06649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94924e+04   -5.68702e+06    1.13396e+06   -4.55306e+06    7.15563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.12702e+02    4.02746e+01    4.93468e-06


DD  step 46209999  vol min/aver 0.675  load imb.: force  3.1%  pme mesh/force 0.597
           Step           Time
       46210000    92420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21706e+04    6.11123e+04    4.01747e+04    3.67114e+03   -9.52352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93054e+04    3.39170e+05    9.20162e+05   -5.65260e+04   -7.05815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94384e+04   -5.67900e+06    1.13076e+06   -4.54824e+06    7.15695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.13410e+02    6.56434e+01    4.84770e-06

Writing checkpoint, step 46210550 at Mon Jan 16 18:49:29 2023



DD  step 46214999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       46215000    92430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18575e+04    6.10221e+04    4.03752e+04    3.66443e+03   -9.56265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93602e+04    3.39476e+05    9.13528e+05   -5.64286e+04   -7.05147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94208e+04   -5.67876e+06    1.13124e+06   -4.54751e+06    7.15822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.12676e+02   -1.51730e+01    4.86154e-06


DD  step 46219999  vol min/aver 0.702  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       46220000    92440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16455e+04    6.05472e+04    3.99507e+04    3.70745e+03   -9.51149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93239e+04    3.39245e+05    9.17921e+05   -5.64719e+04   -7.06400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90598e+04   -5.68858e+06    1.12958e+06   -4.55901e+06    7.15939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09640e+02   -2.13002e+02    2.41600e+01    4.96441e-06


DD  step 46224999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       46225000    92450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13746e+04    6.04153e+04    4.01459e+04    3.53692e+03   -9.58479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92822e+04    3.39987e+05    9.14630e+05   -5.64496e+04   -7.06094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90743e+04   -5.68853e+06    1.12993e+06   -4.55860e+06    7.16061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.12834e+02   -1.84397e+01    4.92404e-06


DD  step 46229999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       46230000    92460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18650e+04    6.10887e+04    4.03405e+04    3.77027e+03   -9.52274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92052e+04    3.39672e+05    9.13616e+05   -5.64696e+04   -7.05407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90260e+04   -5.68148e+06    1.13333e+06   -4.54816e+06    7.16195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10668e+02   -2.12984e+02   -7.32414e+00    4.87325e-06


DD  step 46234999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.595
           Step           Time
       46235000    92470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18689e+04    6.09462e+04    4.03000e+04    3.77223e+03   -9.51896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91916e+04    3.38761e+05    9.19135e+05   -5.64487e+04   -7.06131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93942e+04   -5.68390e+06    1.12951e+06   -4.55439e+06    7.16329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.12827e+02   -4.84698e+00    4.88041e-06


DD  step 46239999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.579
           Step           Time
       46240000    92480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22231e+04    6.05596e+04    4.05522e+04    3.60387e+03   -9.73948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93994e+04    3.39734e+05    9.13946e+05   -5.65530e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90163e+04   -5.68778e+06    1.13050e+06   -4.55727e+06    7.16457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.13614e+02   -3.45098e+01    4.81211e-06


DD  step 46244999  vol min/aver 0.674  load imb.: force  3.5%  pme mesh/force 0.589
           Step           Time
       46245000    92490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    6.04796e+04    4.04967e+04    3.53030e+03   -9.93655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95447e+04    3.39588e+05    9.13948e+05   -5.64529e+04   -7.05714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93945e+04   -5.68467e+06    1.13167e+06   -4.55300e+06    7.16572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.12859e+02   -1.58142e+01    4.86132e-06


DD  step 46249999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       46250000    92500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17424e+04    6.11104e+04    4.04144e+04    3.65714e+03   -9.60259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94990e+04    3.39658e+05    9.14984e+05   -5.65591e+04   -7.05853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91365e+04   -5.68449e+06    1.13310e+06   -4.55139e+06    7.16704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.13660e+02    3.49641e+01    4.85309e-06


DD  step 46254999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
       46255000    92510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16273e+04    6.06026e+04    4.02154e+04    3.74249e+03   -9.58316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93589e+04    3.39685e+05    9.17121e+05   -5.63853e+04   -7.06054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94203e+04   -5.68474e+06    1.12913e+06   -4.55561e+06    7.16832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.12350e+02   -1.20372e+01    4.85927e-06


DD  step 46259999  vol min/aver 0.660  load imb.: force  3.6%  pme mesh/force 0.577
           Step           Time
       46260000    92520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22286e+04    6.07413e+04    4.03688e+04    3.64542e+03   -9.57490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93404e+04    3.39326e+05    9.18315e+05   -5.64240e+04   -7.05593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91278e+04   -5.67884e+06    1.13206e+06   -4.54678e+06    7.16967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.12641e+02    1.80330e+01    4.84010e-06


DD  step 46264999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.595
           Step           Time
       46265000    92530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23751e+04    6.09162e+04    4.05782e+04    3.67380e+03   -9.56443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89297e+04    3.38807e+05    9.15687e+05   -5.65041e+04   -7.05961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91708e+04   -5.68554e+06    1.13068e+06   -4.55486e+06    7.17090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.13245e+02   -4.48226e+01    4.76844e-06


DD  step 46269999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       46270000    92540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    6.07796e+04    4.07043e+04    3.61021e+03   -9.82046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92641e+04    3.39696e+05    9.16697e+05   -5.64694e+04   -7.05884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91585e+04   -5.68350e+06    1.13136e+06   -4.55214e+06    7.17209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.12983e+02    2.66211e+01    4.84806e-06


DD  step 46274999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       46275000    92550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18686e+04    6.08933e+04    4.03789e+04    3.63494e+03   -9.61065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92135e+04    3.39099e+05    9.13924e+05   -5.64289e+04   -7.05826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91343e+04   -5.68615e+06    1.13086e+06   -4.55529e+06    7.17332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.12678e+02   -6.45320e+01    4.85100e-06


DD  step 46279999  vol min/aver 0.673  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       46280000    92560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21691e+04    6.04004e+04    4.00411e+04    3.52961e+03   -9.64696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92816e+04    3.39520e+05    9.19454e+05   -5.64606e+04   -7.06421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91152e+04   -5.68681e+06    1.13109e+06   -4.55572e+06    7.17466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.12917e+02    1.57390e+01    4.81653e-06


DD  step 46284999  vol min/aver 0.690  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       46285000    92570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20738e+04    6.13841e+04    4.00555e+04    3.68160e+03   -9.65526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91755e+04    3.39236e+05    9.16876e+05   -5.64401e+04   -7.05808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88731e+04   -5.68282e+06    1.13283e+06   -4.54999e+06    7.17595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.12763e+02   -4.01627e+01    4.91362e-06


DD  step 46289999  vol min/aver 0.706  load imb.: force  4.0%  pme mesh/force 0.599
           Step           Time
       46290000    92580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18135e+04    6.02201e+04    4.01191e+04    3.61062e+03   -9.61866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92130e+04    3.39454e+05    9.18698e+05   -5.64728e+04   -7.06525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91537e+04   -5.68906e+06    1.12878e+06   -4.56028e+06    7.17717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.13008e+02    5.21759e+00    4.92175e-06


DD  step 46294999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       46295000    92590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19888e+04    6.09121e+04    4.04559e+04    3.86935e+03   -9.73526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92118e+04    3.39563e+05    9.15655e+05   -5.64779e+04   -7.05867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95064e+04   -5.68372e+06    1.12926e+06   -4.55446e+06    7.17851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.13047e+02    2.44162e+01    4.84189e-06


DD  step 46299999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       46300000    92600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14903e+04    6.03179e+04    4.02121e+04    3.54498e+03   -9.59784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96421e+04    3.39908e+05    9.20870e+05   -5.65192e+04   -7.06497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92305e+04   -5.68587e+06    1.12925e+06   -4.55662e+06    7.17967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.13359e+02    6.67886e+01    4.88999e-06


DD  step 46304999  vol min/aver 0.665  load imb.: force  3.8%  pme mesh/force 0.584
           Step           Time
       46305000    92610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18375e+04    6.06274e+04    4.01906e+04    3.74191e+03   -9.56165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94911e+04    3.40458e+05    9.12873e+05   -5.64444e+04   -7.05256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92269e+04   -5.68012e+06    1.13178e+06   -4.54834e+06    7.18101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.12795e+02    1.10485e+01    4.84991e-06


DD  step 46309999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.600
           Step           Time
       46310000    92620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21144e+04    6.04489e+04    4.04227e+04    3.60200e+03   -9.70937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92474e+04    3.39715e+05    9.14083e+05   -5.64459e+04   -7.05214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93981e+04   -5.67927e+06    1.13114e+06   -4.54813e+06    7.18221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.12806e+02   -2.05350e+01    4.82626e-06


DD  step 46314999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.585
           Step           Time
       46315000    92630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16280e+04    6.06802e+04    4.05265e+04    3.60648e+03   -9.59857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94614e+04    3.39661e+05    9.19101e+05   -5.64840e+04   -7.06477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91267e+04   -5.68706e+06    1.12922e+06   -4.55784e+06    7.18354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.13093e+02    2.52010e+01    4.87797e-06


DD  step 46319999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       46320000    92640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15917e+04    6.07873e+04    3.96990e+04    3.63532e+03   -9.49882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93785e+04    3.39135e+05    9.20336e+05   -5.64172e+04   -7.06231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95955e+04   -5.68407e+06    1.13075e+06   -4.55332e+06    7.18479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.12590e+02    5.81857e+01    4.87017e-06


DD  step 46324999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       46325000    92650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19801e+04    6.09220e+04    4.03625e+04    3.66363e+03   -9.60078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92252e+04    3.39711e+05    9.18764e+05   -5.64479e+04   -7.06314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90109e+04   -5.68555e+06    1.13218e+06   -4.55337e+06    7.18608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.12821e+02    3.01160e+01    4.92417e-06


DD  step 46329999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.585
           Step           Time
       46330000    92660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18651e+04    6.02528e+04    4.01304e+04    3.64362e+03   -9.67731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92322e+04    3.40438e+05    9.20746e+05   -5.65199e+04   -7.06744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89174e+04   -5.68841e+06    1.13038e+06   -4.55803e+06    7.18731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.13364e+02    6.16324e+01    4.85158e-06


DD  step 46334999  vol min/aver 0.685  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       46335000    92670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15304e+04    6.07353e+04    4.03202e+04    3.79861e+03   -9.51218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93996e+04    3.40405e+05    9.18911e+05   -5.64477e+04   -7.06662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92769e+04   -5.68820e+06    1.12940e+06   -4.55880e+06    7.18860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.12820e+02   -1.11134e+00    4.90302e-06


DD  step 46339999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       46340000    92680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22168e+04    6.08253e+04    4.00838e+04    3.60707e+03   -9.56193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90688e+04    3.39501e+05    9.17802e+05   -5.64301e+04   -7.05955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89857e+04   -5.68345e+06    1.13139e+06   -4.55206e+06    7.18988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.12687e+02   -3.32955e+01    4.95097e-06


DD  step 46344999  vol min/aver 0.681  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       46345000    92690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15870e+04    6.05823e+04    4.03479e+04    3.66311e+03   -9.62856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94131e+04    3.39260e+05    9.14466e+05   -5.64994e+04   -7.05844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89934e+04   -5.68626e+06    1.12922e+06   -4.55704e+06    7.19115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.13209e+02   -8.63235e-01    4.92691e-06


DD  step 46349999  vol min/aver 0.673  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       46350000    92700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20500e+04    6.08597e+04    4.04199e+04    3.52547e+03   -9.65435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92582e+04    3.39008e+05    9.13662e+05   -5.64687e+04   -7.05636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94534e+04   -5.68425e+06    1.13160e+06   -4.55265e+06    7.19241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.12978e+02   -2.04032e+01    4.92127e-06


DD  step 46354999  vol min/aver 0.671  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       46355000    92710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20534e+04    6.08244e+04    4.04694e+04    3.77299e+03   -9.75440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92806e+04    3.39172e+05    9.17597e+05   -5.65197e+04   -7.06115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89694e+04   -5.68528e+06    1.13100e+06   -4.55428e+06    7.19378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.13362e+02    3.19759e+01    4.95751e-06


DD  step 46359999  vol min/aver 0.666  load imb.: force  4.0%  pme mesh/force 0.591
           Step           Time
       46360000    92720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18944e+04    6.08418e+04    4.02869e+04    3.60921e+03   -9.72231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92695e+04    3.39133e+05    9.15230e+05   -5.64185e+04   -7.05281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93781e+04   -5.67931e+06    1.12984e+06   -4.54946e+06    7.19501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.12600e+02   -2.91360e+01    4.99341e-06


DD  step 46364999  vol min/aver 0.690  load imb.: force  2.2%  pme mesh/force 0.578
           Step           Time
       46365000    92730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16371e+04    6.06774e+04    4.03977e+04    3.82201e+03   -9.73264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94360e+04    3.39978e+05    9.12683e+05   -5.64365e+04   -7.05701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91450e+04   -5.68540e+06    1.12914e+06   -4.55626e+06    7.19630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.12736e+02   -4.44165e+01    4.90538e-06


DD  step 46369999  vol min/aver 0.689  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       46370000    92740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17674e+04    6.02551e+04    4.00763e+04    3.62827e+03   -9.51123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93846e+04    3.39736e+05    9.11746e+05   -5.64358e+04   -7.05920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91393e+04   -5.68942e+06    1.13225e+06   -4.55717e+06    7.19751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.12730e+02   -8.85776e+01    4.99092e-06


DD  step 46374999  vol min/aver 0.686  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
       46375000    92750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21941e+04    6.04673e+04    4.05594e+04    3.53631e+03   -9.59996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92632e+04    3.39674e+05    9.12682e+05   -5.64912e+04   -7.05318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90241e+04   -5.68187e+06    1.13102e+06   -4.55085e+06    7.19882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.13147e+02   -4.10387e+01    4.98691e-06


DD  step 46379999  vol min/aver 0.686  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       46380000    92760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17274e+04    6.13285e+04    4.03132e+04    3.60828e+03   -9.68420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93331e+04    3.39258e+05    9.17583e+05   -5.64147e+04   -7.05783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96000e+04   -5.68118e+06    1.12979e+06   -4.55139e+06    7.20010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.12571e+02    3.80124e+01    4.93271e-06


DD  step 46384999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.590
           Step           Time
       46385000    92770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20184e+04    6.10573e+04    4.01274e+04    3.57392e+03   -9.74333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93894e+04    3.38641e+05    9.20357e+05   -5.65407e+04   -7.06335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93927e+04   -5.68508e+06    1.13172e+06   -4.55335e+06    7.20139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.13521e+02    7.42539e+01    4.92436e-06

Writing checkpoint, step 46386500 at Mon Jan 16 19:04:29 2023



DD  step 46389999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       46390000    92780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20315e+04    6.03462e+04    4.03947e+04    3.73874e+03   -9.56800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91732e+04    3.39057e+05    9.15285e+05   -5.63223e+04   -7.06014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90973e+04   -5.68691e+06    1.13344e+06   -4.55347e+06    7.20257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.11876e+02   -9.11597e+01    4.90799e-06


DD  step 46394999  vol min/aver 0.711  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       46395000    92790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19562e+04    6.08054e+04    3.99089e+04    3.64137e+03   -9.67864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92981e+04    3.39152e+05    9.15247e+05   -5.64370e+04   -7.05915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92795e+04   -5.68598e+06    1.13322e+06   -4.55276e+06    7.20392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10640e+02   -2.12739e+02   -1.42117e+01    4.93171e-06


DD  step 46399999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.569
           Step           Time
       46400000    92800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18718e+04    6.13381e+04    4.02872e+04    3.50335e+03   -9.57819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92218e+04    3.39142e+05    9.16965e+05   -5.65756e+04   -7.06061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90316e+04   -5.68540e+06    1.13110e+06   -4.55430e+06    7.20519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.13784e+02    9.09422e+00    4.97697e-06


DD  step 46404999  vol min/aver 0.685  load imb.: force  2.6%  pme mesh/force 0.589
           Step           Time
       46405000    92810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17699e+04    6.02787e+04    4.04984e+04    3.53193e+03   -9.58570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93252e+04    3.39209e+05    9.18178e+05   -5.65233e+04   -7.06342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89521e+04   -5.68778e+06    1.12415e+06   -4.56363e+06    7.20648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08153e+02   -2.13390e+02    5.42549e+00    4.84306e-06


DD  step 46409999  vol min/aver 0.683  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
       46410000    92820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16611e+04    6.11121e+04    4.04003e+04    3.68734e+03   -9.57032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94370e+04    3.38946e+05    9.14194e+05   -5.63870e+04   -7.05275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93855e+04   -5.67988e+06    1.13118e+06   -4.54871e+06    7.20775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.12363e+02    8.04967e+00    4.96775e-06


DD  step 46414999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       46415000    92830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20771e+04    6.08273e+04    4.03054e+04    3.65178e+03   -9.71539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91890e+04    3.39153e+05    9.15664e+05   -5.64630e+04   -7.05788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88333e+04   -5.68435e+06    1.12611e+06   -4.55824e+06    7.20908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08691e+02   -2.12935e+02   -3.26111e+01    4.87939e-06


DD  step 46419999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       46420000    92840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20804e+04    6.14748e+04    4.01019e+04    3.61113e+03   -9.76468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92647e+04    3.39479e+05    9.18752e+05   -5.64495e+04   -7.06243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95222e+04   -5.68436e+06    1.13005e+06   -4.55431e+06    7.21041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.12833e+02    1.20140e+01    4.90785e-06


DD  step 46424999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       46425000    92850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17237e+04    6.12696e+04    4.02928e+04    3.63309e+03   -9.55265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90351e+04    3.39594e+05    9.12058e+05   -5.64378e+04   -7.05296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92510e+04   -5.68209e+06    1.13088e+06   -4.55121e+06    7.21162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.12745e+02   -1.06413e+02    4.94101e-06


DD  step 46429999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.565
           Step           Time
       46430000    92860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20825e+04    6.02674e+04    3.97969e+04    3.50582e+03   -9.40037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92978e+04    3.38699e+05    9.19084e+05   -5.65087e+04   -7.06572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89198e+04   -5.68997e+06    1.12775e+06   -4.56223e+06    7.21287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.13279e+02    5.49898e+01    4.86753e-06


DD  step 46434999  vol min/aver 0.673  load imb.: force  5.2%  pme mesh/force 0.605
           Step           Time
       46435000    92870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16309e+04    6.05759e+04    4.08106e+04    3.81591e+03   -9.56764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93753e+04    3.39463e+05    9.15411e+05   -5.64170e+04   -7.05543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91280e+04   -5.68120e+06    1.13047e+06   -4.55073e+06    7.21408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.12588e+02   -2.70464e+00    4.95630e-06


DD  step 46439999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.594
           Step           Time
       46440000    92880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21883e+04    6.05073e+04    4.02394e+04    3.67464e+03   -9.59071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92527e+04    3.39236e+05    9.17002e+05   -5.65280e+04   -7.06194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92778e+04   -5.68668e+06    1.12751e+06   -4.55917e+06    7.21540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.13425e+02   -4.91740e+00    4.97631e-06


DD  step 46444999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       46445000    92890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18072e+04    6.06260e+04    4.02659e+04    3.72317e+03   -9.58241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94067e+04    3.39450e+05    9.15993e+05   -5.64851e+04   -7.05839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93099e+04   -5.68387e+06    1.12932e+06   -4.55455e+06    7.21665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.13101e+02    1.67321e+01    4.94011e-06


DD  step 46449999  vol min/aver 0.686  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       46450000    92900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20856e+04    6.08442e+04    4.01189e+04    3.61522e+03   -9.72705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92103e+04    3.38736e+05    9.13050e+05   -5.65190e+04   -7.05656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90199e+04   -5.68613e+06    1.13060e+06   -4.55553e+06    7.21793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.13357e+02   -6.70378e+01    4.90983e-06


DD  step 46454999  vol min/aver 0.674  load imb.: force  4.0%  pme mesh/force 0.602
           Step           Time
       46455000    92910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18855e+04    6.08435e+04    4.02738e+04    3.61121e+03   -9.66474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94692e+04    3.39032e+05    9.17596e+05   -5.64732e+04   -7.05766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93512e+04   -5.68174e+06    1.13176e+06   -4.54998e+06    7.21919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10238e+02   -2.13011e+02    3.51931e+01    5.01655e-06


DD  step 46459999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       46460000    92920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18379e+04    6.05802e+04    4.02177e+04    3.51757e+03   -9.52993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91999e+04    3.39677e+05    9.15119e+05   -5.64877e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96613e+04   -5.68779e+06    1.12878e+06   -4.55900e+06    7.22049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.13121e+02   -4.28296e+01    4.91440e-06


DD  step 46464999  vol min/aver 0.657  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       46465000    92930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15983e+04    5.99854e+04    4.01003e+04    3.57811e+03   -9.59045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93830e+04    3.39273e+05    9.19512e+05   -5.64567e+04   -7.06368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88872e+04   -5.68741e+06    1.12930e+06   -4.55811e+06    7.22175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09563e+02   -2.12887e+02    2.29724e+01    4.82664e-06


DD  step 46469999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       46470000    92940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18598e+04    6.05020e+04    4.01277e+04    3.71524e+03   -9.52048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93566e+04    3.39064e+05    9.14738e+05   -5.64959e+04   -7.05670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91851e+04   -5.68417e+06    1.13182e+06   -4.55235e+06    7.22292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.13183e+02   -8.45850e+00    4.87332e-06


DD  step 46474999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       46475000    92950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19093e+04    6.15995e+04    4.01734e+04    3.68665e+03   -9.70278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91677e+04    3.39188e+05    9.18720e+05   -5.63847e+04   -7.05890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91923e+04   -5.68135e+06    1.13228e+06   -4.54908e+06    7.22431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.12346e+02    3.15673e+01    4.85109e-06


DD  step 46479999  vol min/aver 0.686  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       46480000    92960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17159e+04    6.05737e+04    4.04659e+04    3.53609e+03   -9.61001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93984e+04    3.39499e+05    9.18282e+05   -5.64235e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91618e+04   -5.68498e+06    1.13011e+06   -4.55487e+06    7.22550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.12637e+02    1.32766e+01    4.90497e-06


DD  step 46484999  vol min/aver 0.687  load imb.: force  5.3%  pme mesh/force 0.626
           Step           Time
       46485000    92970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22492e+04    6.02296e+04    4.03302e+04    3.43349e+03   -9.57689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92046e+04    3.38700e+05    9.12968e+05   -5.64666e+04   -7.05361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92014e+04   -5.68334e+06    1.13063e+06   -4.55270e+06    7.22670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.12962e+02   -7.37799e+01    4.92487e-06


DD  step 46489999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.589
           Step           Time
       46490000    92980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20255e+04    6.15912e+04    4.02145e+04    3.55578e+03   -9.57238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92675e+04    3.38897e+05    9.18767e+05   -5.64696e+04   -7.05787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91228e+04   -5.68047e+06    1.13321e+06   -4.54726e+06    7.22808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10636e+02   -2.12985e+02    3.69302e+01    4.85753e-06


DD  step 46494999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       46495000    92990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20017e+04    6.15647e+04    4.04370e+04    3.68494e+03   -9.67036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92587e+04    3.39198e+05    9.15597e+05   -5.65154e+04   -7.05472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95429e+04   -5.67962e+06    1.13158e+06   -4.54804e+06    7.22933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.13330e+02   -9.94637e+00    4.88085e-06


DD  step 46499999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       46500000    93000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15878e+04    6.08420e+04    4.02808e+04    3.65474e+03   -9.72923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93422e+04    3.38992e+05    9.20668e+05   -5.64674e+04   -7.06625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90858e+04   -5.68800e+06    1.13550e+06   -4.55249e+06    7.23053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11265e+02   -2.12968e+02    2.43889e+01    4.91141e-06


DD  step 46504999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.592
           Step           Time
       46505000    93010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20373e+04    6.06484e+04    4.04709e+04    3.75179e+03   -9.54563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93837e+04    3.39601e+05    9.13521e+05   -5.63945e+04   -7.05568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90051e+04   -5.68320e+06    1.12855e+06   -4.55466e+06    7.23181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.12419e+02   -4.80295e+01    4.92825e-06


DD  step 46509999  vol min/aver 0.706  load imb.: force  3.5%  pme mesh/force 0.588
           Step           Time
       46510000    93020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16622e+04    6.09424e+04    4.04674e+04    3.52571e+03   -9.72125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92881e+04    3.39209e+05    9.18194e+05   -5.64825e+04   -7.06346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92322e+04   -5.68714e+06    1.13355e+06   -4.55360e+06    7.23304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.13082e+02    2.27776e+01    4.92185e-06


DD  step 46514999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.592
           Step           Time
       46515000    93030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22215e+04    6.11677e+04    4.02665e+04    3.71161e+03   -9.63100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92107e+04    3.38983e+05    9.19279e+05   -5.65327e+04   -7.06432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92157e+04   -5.68643e+06    1.13116e+06   -4.55526e+06    7.23441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.13460e+02    1.29085e+00    4.84579e-06


DD  step 46519999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       46520000    93040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18631e+04    6.17077e+04    4.00821e+04    3.66106e+03   -9.58017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92195e+04    3.39584e+05    9.14809e+05   -5.64402e+04   -7.05137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94217e+04   -5.67704e+06    1.12923e+06   -4.54782e+06    7.23567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.12763e+02    1.28895e+01    4.88482e-06


DD  step 46524999  vol min/aver 0.685  load imb.: force  4.0%  pme mesh/force 0.594
           Step           Time
       46525000    93050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16558e+04    6.02056e+04    4.04225e+04    3.54450e+03   -9.64002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94227e+04    3.39380e+05    9.19423e+05   -5.64573e+04   -7.06032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90679e+04   -5.68330e+06    1.13060e+06   -4.55270e+06    7.23682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.12892e+02    5.03209e+01    4.89173e-06


DD  step 46529999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       46530000    93060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20717e+04    6.07359e+04    4.05619e+04    3.60949e+03   -9.63354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93123e+04    3.38215e+05    9.21430e+05   -5.64208e+04   -7.06367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89845e+04   -5.68480e+06    1.13151e+06   -4.55329e+06    7.23811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.12617e+02    5.36122e+01    4.93101e-06


DD  step 46534999  vol min/aver 0.688  load imb.: force  4.1%  pme mesh/force 0.594
           Step           Time
       46535000    93070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18545e+04    6.07840e+04    4.05622e+04    3.56532e+03   -9.59358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91945e+04    3.38769e+05    9.13838e+05   -5.64666e+04   -7.05468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90086e+04   -5.68316e+06    1.13092e+06   -4.55224e+06    7.23943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.12962e+02    3.47198e-01    4.80068e-06


DD  step 46539999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.571
           Step           Time
       46540000    93080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21325e+04    6.09528e+04    4.01811e+04    3.50925e+03   -9.54815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89415e+04    3.38302e+05    9.12941e+05   -5.64054e+04   -7.05245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91672e+04   -5.68227e+06    1.13270e+06   -4.54957e+06    7.24062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.12501e+02   -4.12645e+01    4.93711e-06


DD  step 46544999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.575
           Step           Time
       46545000    93090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21011e+04    6.11317e+04    4.06564e+04    3.56846e+03   -9.65042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95517e+04    3.39248e+05    9.18040e+05   -5.64505e+04   -7.05903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92826e+04   -5.68155e+06    1.13314e+06   -4.54841e+06    7.24202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.12841e+02    1.65843e+01    4.89622e-06


DD  step 46549999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.584
           Step           Time
       46550000    93100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17882e+04    6.09611e+04    4.06310e+04    3.56611e+03   -9.77383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92418e+04    3.38297e+05    9.19502e+05   -5.64655e+04   -7.06457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91777e+04   -5.68764e+06    1.13013e+06   -4.55751e+06    7.24332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.12954e+02    3.70806e+01    4.96676e-06


DD  step 46554999  vol min/aver 0.708  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       46555000    93110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23919e+04    6.06127e+04    4.04786e+04    3.60303e+03   -9.59820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94181e+04    3.38319e+05    9.19044e+05   -5.65371e+04   -7.06009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91218e+04   -5.68324e+06    1.13222e+06   -4.55101e+06    7.24456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.13493e+02    4.64161e+01    4.88787e-06


DD  step 46559999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       46560000    93120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16328e+04    6.07341e+04    4.06668e+04    3.68188e+03   -9.48354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92138e+04    3.38819e+05    9.21378e+05   -5.65053e+04   -7.06342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90684e+04   -5.68421e+06    1.12986e+06   -4.55436e+06    7.24578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.13254e+02    5.14195e+01    4.96234e-06

Writing checkpoint, step 46562200 at Mon Jan 16 19:19:29 2023



DD  step 46564999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       46565000    93130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18460e+04    6.12339e+04    4.06256e+04    3.73081e+03   -9.58430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91264e+04    3.39277e+05    9.18282e+05   -5.64664e+04   -7.06471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94158e+04   -5.68722e+06    1.13197e+06   -4.55525e+06    7.24716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.12961e+02    2.88482e+01    4.88132e-06


DD  step 46569999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       46570000    93140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24249e+04    6.15124e+04    4.02099e+04    3.62365e+03   -9.45092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93085e+04    3.39118e+05    9.16467e+05   -5.64966e+04   -7.05382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89171e+04   -5.67819e+06    1.13009e+06   -4.54809e+06    7.24842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.13188e+02    1.93457e+01    4.81883e-06


DD  step 46574999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       46575000    93150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23132e+04    6.04526e+04    4.03549e+04    3.61327e+03   -9.68923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92823e+04    3.39934e+05    9.15234e+05   -5.65093e+04   -7.05658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94048e+04   -5.68219e+06    1.13587e+06   -4.54632e+06    7.24966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11366e+02   -2.13284e+02    1.99052e+01    4.95500e-06


DD  step 46579999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       46580000    93160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19309e+04    6.04068e+04    4.03773e+04    3.64725e+03   -9.59242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92444e+04    3.38982e+05    9.20624e+05   -5.64998e+04   -7.06294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93637e+04   -5.68446e+06    1.13165e+06   -4.55281e+06    7.25090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.13212e+02    3.21722e+01    4.90237e-06


DD  step 46584999  vol min/aver 0.684  load imb.: force  4.5%  pme mesh/force 0.598
           Step           Time
       46585000    93170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19647e+04    6.00144e+04    4.02294e+04    3.66053e+03   -9.57704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91658e+04    3.39790e+05    9.15075e+05   -5.64770e+04   -7.05785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92714e+04   -5.68474e+06    1.13142e+06   -4.55331e+06    7.25217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.13040e+02   -4.89760e+01    4.82305e-06


DD  step 46589999  vol min/aver 0.671  load imb.: force  4.2%  pme mesh/force 0.600
           Step           Time
       46590000    93180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20071e+04    6.08288e+04    4.03785e+04    3.70006e+03   -9.57432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96075e+04    3.38566e+05    9.14816e+05   -5.64426e+04   -7.05313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90318e+04   -5.68021e+06    1.13260e+06   -4.54762e+06    7.25347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.12781e+02    2.43256e+01    4.88388e-06


DD  step 46594999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       46595000    93190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17896e+04    6.10270e+04    4.00153e+04    3.74459e+03   -9.76602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92192e+04    3.39514e+05    9.17281e+05   -5.64579e+04   -7.05802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91945e+04   -5.68246e+06    1.12912e+06   -4.55334e+06    7.25470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.12897e+02    3.52037e+01    4.93436e-06


DD  step 46599999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       46600000    93200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17755e+04    6.03328e+04    4.04058e+04    3.64544e+03   -9.58842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92738e+04    3.39409e+05    9.22992e+05   -5.64826e+04   -7.06997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92248e+04   -5.68898e+06    1.13264e+06   -4.55633e+06    7.25598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.13083e+02    3.72280e+01    4.90488e-06


DD  step 46604999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.596
           Step           Time
       46605000    93210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.01583e+04    4.00430e+04    3.65612e+03   -9.50469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94355e+04    3.39330e+05    9.16944e+05   -5.65070e+04   -7.06030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90375e+04   -5.68602e+06    1.12936e+06   -4.55666e+06    7.25720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.13266e+02   -4.69113e+00    4.98780e-06


DD  step 46609999  vol min/aver 0.703  load imb.: force  3.9%  pme mesh/force 0.580
           Step           Time
       46610000    93220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24422e+04    6.06514e+04    4.04453e+04    3.56858e+03   -9.56936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92429e+04    3.38993e+05    9.16130e+05   -5.64628e+04   -7.06067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89231e+04   -5.68631e+06    1.13141e+06   -4.55490e+06    7.25854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.12933e+02   -2.98034e+01    4.96886e-06


DD  step 46614999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       46615000    93230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    6.10511e+04    4.00410e+04    3.64340e+03   -9.47241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90897e+04    3.38951e+05    9.18400e+05   -5.64715e+04   -7.06185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90853e+04   -5.68566e+06    1.13100e+06   -4.55465e+06    7.25974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.12999e+02   -1.03510e+01    4.88243e-06


DD  step 46619999  vol min/aver 0.670  load imb.: force  2.5%  pme mesh/force 0.570
           Step           Time
       46620000    93240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18273e+04    6.05658e+04    4.01839e+04    3.64915e+03   -9.65538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95349e+04    3.38437e+05    9.18372e+05   -5.65165e+04   -7.05916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92289e+04   -5.68354e+06    1.13275e+06   -4.55079e+06    7.26096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.13338e+02    8.21311e+01    4.86154e-06


DD  step 46624999  vol min/aver 0.654  load imb.: force  3.0%  pme mesh/force 0.568
           Step           Time
       46625000    93250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22697e+04    6.13638e+04    4.01923e+04    3.67717e+03   -9.59123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90555e+04    3.38109e+05    9.15684e+05   -5.65417e+04   -7.05763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92878e+04   -5.68413e+06    1.12983e+06   -4.55429e+06    7.26228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.13529e+02    2.28940e+00    4.93952e-06


DD  step 46629999  vol min/aver 0.677  load imb.: force  4.2%  pme mesh/force 0.601
           Step           Time
       46630000    93260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20881e+04    6.10824e+04    4.01886e+04    3.50477e+03   -9.51034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91668e+04    3.38870e+05    9.18543e+05   -5.64442e+04   -7.06120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93467e+04   -5.68437e+06    1.12957e+06   -4.55480e+06    7.26355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.12793e+02    2.93589e+01    4.86681e-06


DD  step 46634999  vol min/aver 0.685  load imb.: force  5.8%  pme mesh/force 0.619
           Step           Time
       46635000    93270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19484e+04    6.08124e+04    4.02538e+04    3.58688e+03   -9.68844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95796e+04    3.38909e+05    9.12514e+05   -5.64530e+04   -7.05439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89553e+04   -5.68397e+06    1.13121e+06   -4.55276e+06    7.26477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.12859e+02   -2.15822e+01    4.89548e-06


DD  step 46639999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.575
           Step           Time
       46640000    93280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22473e+04    5.96471e+04    4.02908e+04    3.72432e+03   -9.55553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93165e+04    3.40159e+05    9.19180e+05   -5.64587e+04   -7.06184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91227e+04   -5.68417e+06    1.13072e+06   -4.55345e+06    7.26600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.12902e+02    8.45718e+00    4.90846e-06


DD  step 46644999  vol min/aver 0.670  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       46645000    93290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19576e+04    6.06101e+04    4.01702e+04    3.64184e+03   -9.43879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93861e+04    3.39395e+05    9.16392e+05   -5.64683e+04   -7.05788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90557e+04   -5.68318e+06    1.13378e+06   -4.54939e+06    7.26732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10793e+02   -2.12975e+02    2.90640e+01    4.93077e-06


DD  step 46649999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       46650000    93300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18480e+04    6.08768e+04    4.04841e+04    3.64175e+03   -9.64324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93396e+04    3.38855e+05    9.17978e+05   -5.64243e+04   -7.05932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91771e+04   -5.68318e+06    1.13013e+06   -4.55306e+06    7.26860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.12643e+02    1.65273e+01    4.88802e-06


DD  step 46654999  vol min/aver 0.673  load imb.: force  3.7%  pme mesh/force 0.591
           Step           Time
       46655000    93310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14904e+04    6.12133e+04    4.03987e+04    3.51188e+03   -9.76821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93695e+04    3.39017e+05    9.18954e+05   -5.64853e+04   -7.06614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92299e+04   -5.68920e+06    1.12829e+06   -4.56091e+06    7.26991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09288e+02   -2.13103e+02    1.08679e+01    4.98732e-06


DD  step 46659999  vol min/aver 0.660  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       46660000    93320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15295e+04    6.13658e+04    4.03396e+04    3.53251e+03   -9.61549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92926e+04    3.38647e+05    9.15860e+05   -5.64916e+04   -7.05715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95067e+04   -5.68318e+06    1.13055e+06   -4.55263e+06    7.27108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.13150e+02    2.65042e+01    4.99509e-06


DD  step 46664999  vol min/aver 0.656  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       46665000    93330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20905e+04    6.03018e+04    4.02834e+04    3.65598e+03   -9.57163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93017e+04    3.39567e+05    9.15801e+05   -5.64879e+04   -7.05622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96295e+04   -5.68165e+06    1.12926e+06   -4.55240e+06    7.27239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.13122e+02    1.68069e+01    4.89033e-06


DD  step 46669999  vol min/aver 0.657  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       46670000    93340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20115e+04    6.05828e+04    4.02220e+04    3.63199e+03   -9.69820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94033e+04    3.39372e+05    9.15124e+05   -5.64063e+04   -7.05591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92314e+04   -5.68244e+06    1.13435e+06   -4.54809e+06    7.27352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.12508e+02   -1.32489e+01    4.90686e-06


DD  step 46674999  vol min/aver 0.643  load imb.: force  5.9%  pme mesh/force 0.613
           Step           Time
       46675000    93350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18269e+04    6.14447e+04    4.02595e+04    3.59694e+03   -9.46830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93833e+04    3.38307e+05    9.16645e+05   -5.64442e+04   -7.05717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89840e+04   -5.68264e+06    1.13140e+06   -4.55123e+06    7.27491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.12793e+02    1.24350e+01    4.93209e-06


DD  step 46679999  vol min/aver 0.658  load imb.: force  3.8%  pme mesh/force 0.601
           Step           Time
       46680000    93360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19826e+04    6.09224e+04    4.01485e+04    3.56192e+03   -9.51452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91682e+04    3.39555e+05    9.21399e+05   -5.64634e+04   -7.06513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92728e+04   -5.68510e+06    1.13364e+06   -4.55145e+06    7.27616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.12938e+02    6.54530e+01    4.93821e-06


DD  step 46684999  vol min/aver 0.630  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       46685000    93370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16013e+04    6.06028e+04    4.04543e+04    3.59938e+03   -9.57733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91296e+04    3.38737e+05    9.13821e+05   -5.64206e+04   -7.06026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90945e+04   -5.68922e+06    1.13158e+06   -4.55764e+06    7.27747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.12616e+02   -8.02080e+01    4.84490e-06


DD  step 46689999  vol min/aver 0.662  load imb.: force  3.8%  pme mesh/force 0.591
           Step           Time
       46690000    93380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19867e+04    6.13359e+04    3.99687e+04    3.76871e+03   -9.53956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93648e+04    3.38395e+05    9.18232e+05   -5.65141e+04   -7.05762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92121e+04   -5.68141e+06    1.13254e+06   -4.54887e+06    7.27880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.13320e+02    6.73910e+01    4.83367e-06


DD  step 46694999  vol min/aver 0.652  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       46695000    93390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14085e+04    6.02420e+04    4.08656e+04    3.82168e+03   -9.67180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95513e+04    3.39096e+05    9.18336e+05   -5.64836e+04   -7.06467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90282e+04   -5.68848e+06    1.13143e+06   -4.55705e+06    7.28000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.13090e+02    3.81058e+01    4.82533e-06


DD  step 46699999  vol min/aver 0.643  load imb.: force  4.0%  pme mesh/force 0.586
           Step           Time
       46700000    93400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20033e+04    6.04622e+04    4.04431e+04    3.64532e+03   -9.84425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94279e+04    3.38668e+05    9.13425e+05   -5.65912e+04   -7.05860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90835e+04   -5.68788e+06    1.13041e+06   -4.55747e+06    7.28131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.13901e+02   -1.41108e+01    4.84749e-06


DD  step 46704999  vol min/aver 0.628  load imb.: force  4.3%  pme mesh/force 0.595
           Step           Time
       46705000    93410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24785e+04    6.06020e+04    4.01824e+04    3.60498e+03   -9.61396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91283e+04    3.39164e+05    9.19734e+05   -5.64467e+04   -7.06291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92152e+04   -5.68486e+06    1.12980e+06   -4.55507e+06    7.28264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.12812e+02   -1.34888e+01    4.92905e-06


DD  step 46709999  vol min/aver 0.655  load imb.: force  3.8%  pme mesh/force 0.596
           Step           Time
       46710000    93420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15231e+04    6.12231e+04    4.02676e+04    3.76999e+03   -9.73990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94249e+04    3.38508e+05    9.17322e+05   -5.65107e+04   -7.05974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91282e+04   -5.68483e+06    1.13251e+06   -4.55232e+06    7.28376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.13295e+02    4.72452e+01    4.89225e-06


DD  step 46714999  vol min/aver 0.646  load imb.: force  3.6%  pme mesh/force 0.586
           Step           Time
       46715000    93430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18776e+04    6.11020e+04    4.01186e+04    3.61700e+03   -9.66030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92887e+04    3.39142e+05    9.20366e+05   -5.64889e+04   -7.06616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92904e+04   -5.68751e+06    1.12857e+06   -4.55893e+06    7.28511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09365e+02   -2.13130e+02    8.22551e+01    4.93655e-06


DD  step 46719999  vol min/aver 0.666  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       46720000    93440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16657e+04    6.11698e+04    4.02573e+04    3.68005e+03   -9.63818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92934e+04    3.38860e+05    9.18256e+05   -5.63956e+04   -7.06252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90281e+04   -5.68634e+06    1.13390e+06   -4.55245e+06    7.28632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.12428e+02    8.56438e+00    4.89959e-06


DD  step 46724999  vol min/aver 0.658  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       46725000    93450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15873e+04    6.09193e+04    4.06198e+04    3.71409e+03   -9.67897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91870e+04    3.38667e+05    9.20498e+05   -5.65435e+04   -7.06676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89358e+04   -5.68885e+06    1.12701e+06   -4.56184e+06    7.28767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08938e+02   -2.13542e+02    4.84129e+01    4.90780e-06


DD  step 46729999  vol min/aver 0.625  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       46730000    93460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18475e+04    6.10801e+04    4.04103e+04    3.62294e+03   -9.65551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93380e+04    3.38598e+05    9.19147e+05   -5.65762e+04   -7.06278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92842e+04   -5.68569e+06    1.13191e+06   -4.55378e+06    7.28897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.13789e+02    4.33712e+01    4.79612e-06


DD  step 46734999  vol min/aver 0.645  load imb.: force  3.8%  pme mesh/force 0.568
           Step           Time
       46735000    93470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18900e+04    6.01861e+04    4.03207e+04    3.60876e+03   -9.69290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93554e+04    3.39430e+05    9.17791e+05   -5.64573e+04   -7.05898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92148e+04   -5.68334e+06    1.13005e+06   -4.55329e+06    7.29016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.12892e+02    1.28327e+01    4.87703e-06

Writing checkpoint, step 46738350 at Mon Jan 16 19:34:29 2023



DD  step 46739999  vol min/aver 0.618  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       46740000    93480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15516e+04    6.12031e+04    4.03255e+04    3.63044e+03   -9.65331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92633e+04    3.38773e+05    9.19992e+05   -5.65453e+04   -7.06204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93446e+04   -5.68416e+06    1.13336e+06   -4.55080e+06    7.29138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.13556e+02    7.83233e+01    4.81160e-06


DD  step 46744999  vol min/aver 0.674  load imb.: force  3.9%  pme mesh/force 0.588
           Step           Time
       46745000    93490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25288e+04    6.16318e+04    4.03398e+04    3.51609e+03   -9.39852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92131e+04    3.38534e+05    9.14524e+05   -5.64189e+04   -7.05138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93059e+04   -5.67761e+06    1.13458e+06   -4.54302e+06    7.29270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.12603e+02   -2.27800e+01    4.88824e-06


DD  step 46749999  vol min/aver 0.630  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       46750000    93500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18849e+04    6.12267e+04    4.02849e+04    3.49859e+03   -9.60848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92512e+04    3.39114e+05    9.13485e+05   -5.64582e+04   -7.05736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91086e+04   -5.68558e+06    1.13110e+06   -4.55448e+06    7.29396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.12899e+02   -4.91475e+01    4.84832e-06


DD  step 46754999  vol min/aver 0.613  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       46755000    93510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15882e+04    6.13688e+04    4.08369e+04    3.69325e+03   -9.52558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93451e+04    3.39646e+05    9.19126e+05   -5.64085e+04   -7.05950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93181e+04   -5.68051e+06    1.13004e+06   -4.55047e+06    7.29524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.12525e+02    4.23287e+01    4.82582e-06


DD  step 46759999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20118e+04    6.13463e+04    4.05135e+04    3.61206e+03   -9.60309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92319e+04    3.39148e+05    9.11208e+05   -5.64307e+04   -7.05225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93343e+04   -5.68187e+06    1.13087e+06   -4.55100e+06    7.29651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.12692e+02   -7.21496e+01    4.82142e-06


DD  step 46764999  vol min/aver 0.631  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18400e+04    6.07359e+04    4.05201e+04    3.71671e+03   -9.56932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91409e+04    3.39195e+05    9.22873e+05   -5.64202e+04   -7.06858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92123e+04   -5.68734e+06    1.13035e+06   -4.55698e+06    7.29770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.12613e+02    3.33575e+01    4.88864e-06


DD  step 46769999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.585
           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22996e+04    6.05390e+04    4.06551e+04    3.55278e+03   -9.63167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92112e+04    3.39275e+05    9.11695e+05   -5.64567e+04   -7.05447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93407e+04   -5.68399e+06    1.12885e+06   -4.55514e+06    7.29899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.12888e+02   -5.23976e+01    4.75880e-06


DD  step 46774999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.575
           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17447e+04    6.13121e+04    4.06145e+04    3.52780e+03   -9.49835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94785e+04    3.38793e+05    9.16838e+05   -5.64636e+04   -7.06193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91445e+04   -5.68644e+06    1.13029e+06   -4.55615e+06    7.30023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.12939e+02    1.82229e+01    4.81549e-06


DD  step 46779999  vol min/aver 0.642  load imb.: force  4.6%  pme mesh/force 0.604
           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20681e+04    6.05910e+04    4.00802e+04    3.55925e+03   -9.63960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94533e+04    3.38954e+05    9.21164e+05   -5.64809e+04   -7.06205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95017e+04   -5.68280e+06    1.13036e+06   -4.55244e+06    7.30149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.13070e+02    4.06161e+01    4.83359e-06


DD  step 46784999  vol min/aver 0.629  load imb.: force  3.4%  pme mesh/force 0.599
           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21613e+04    6.07500e+04    4.02706e+04    3.62525e+03   -9.46656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91480e+04    3.38767e+05    9.20856e+05   -5.64929e+04   -7.06277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91489e+04   -5.68400e+06    1.13274e+06   -4.55126e+06    7.30272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10508e+02   -2.13161e+02    4.76560e+01    4.84765e-06


DD  step 46789999  vol min/aver 0.629  load imb.: force  3.0%  pme mesh/force 0.587
           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16427e+04    6.08364e+04    4.01582e+04    3.57224e+03   -9.64203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94019e+04    3.39272e+05    9.20230e+05   -5.64400e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91948e+04   -5.68335e+06    1.13190e+06   -4.55145e+06    7.30397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.12762e+02    2.80664e+01    4.92100e-06


DD  step 46794999  vol min/aver 0.636  load imb.: force  3.5%  pme mesh/force 0.588
           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16404e+04    6.04797e+04    4.00976e+04    3.68075e+03   -9.67319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93379e+04    3.39840e+05    9.16281e+05   -5.65383e+04   -7.06091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92045e+04   -5.68656e+06    1.12631e+06   -4.56025e+06    7.30525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08746e+02   -2.13502e+02   -1.91109e+00    4.77351e-06


DD  step 46799999  vol min/aver 0.623  load imb.: force  3.6%  pme mesh/force 0.607
           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18597e+04    6.00037e+04    4.02760e+04    3.66131e+03   -9.55303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93867e+04    3.39310e+05    9.16113e+05   -5.64297e+04   -7.06061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92418e+04   -5.68674e+06    1.12996e+06   -4.55678e+06    7.30654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.12684e+02   -1.59868e+00    4.81602e-06


DD  step 46804999  vol min/aver 0.634  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15250e+04    6.07703e+04    4.05586e+04    3.65635e+03   -9.84245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95906e+04    3.39167e+05    9.17181e+05   -5.64429e+04   -7.06124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93068e+04   -5.68577e+06    1.12684e+06   -4.55893e+06    7.30774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08891e+02   -2.12784e+02    3.20143e+01    4.82641e-06


DD  step 46809999  vol min/aver 0.648  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18884e+04    6.04620e+04    4.04519e+04    3.64967e+03   -9.79943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93409e+04    3.39391e+05    9.19504e+05   -5.64972e+04   -7.06226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91938e+04   -5.68468e+06    1.13364e+06   -4.55104e+06    7.30896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.13193e+02    3.24782e+01    4.85800e-06


DD  step 46814999  vol min/aver 0.637  load imb.: force  2.4%  pme mesh/force 0.567
           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19320e+04    6.04483e+04    4.04217e+04    3.65517e+03   -9.56860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92287e+04    3.39558e+05    9.19504e+05   -5.65131e+04   -7.06078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92984e+04   -5.68282e+06    1.12987e+06   -4.55295e+06    7.31024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09721e+02   -2.13312e+02    3.72666e+01    4.82574e-06


DD  step 46819999  vol min/aver 0.646  load imb.: force  3.5%  pme mesh/force 0.588
           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21793e+04    6.10454e+04    4.02884e+04    3.62951e+03   -9.51611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93779e+04    3.39354e+05    9.21127e+05   -5.65015e+04   -7.06340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90098e+04   -5.68341e+06    1.13183e+06   -4.55158e+06    7.31154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.13225e+02    5.18267e+01    4.70427e-06


DD  step 46824999  vol min/aver 0.638  load imb.: force  3.6%  pme mesh/force 0.589
           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.17332e+04    4.04120e+04    3.74543e+03   -9.69000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91799e+04    3.39009e+05    9.14723e+05   -5.63962e+04   -7.05237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95340e+04   -5.67840e+06    1.13081e+06   -4.54759e+06    7.31279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.12432e+02   -2.50929e+01    4.92845e-06


DD  step 46829999  vol min/aver 0.622  load imb.: force  3.1%  pme mesh/force 0.581
           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20290e+04    6.06583e+04    4.06509e+04    3.60980e+03   -9.62769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92573e+04    3.40325e+05    9.17020e+05   -5.64347e+04   -7.06304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89836e+04   -5.68656e+06    1.13330e+06   -4.55326e+06    7.31410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.12722e+02   -2.28688e+01    4.85863e-06


DD  step 46834999  vol min/aver 0.624  load imb.: force  3.4%  pme mesh/force 0.582
           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17146e+04    6.10753e+04    4.06432e+04    3.64802e+03   -9.62831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95217e+04    3.38277e+05    9.19466e+05   -5.64422e+04   -7.05982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93318e+04   -5.68221e+06    1.13233e+06   -4.54988e+06    7.31526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.12778e+02    5.79753e+01    4.94086e-06


DD  step 46839999  vol min/aver 0.644  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18655e+04    6.07390e+04    4.01826e+04    3.52973e+03   -9.60600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94457e+04    3.39514e+05    9.12594e+05   -5.64413e+04   -7.05584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94069e+04   -5.68462e+06    1.13077e+06   -4.55384e+06    7.31660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.12771e+02   -4.75052e+01    4.84397e-06


DD  step 46844999  vol min/aver 0.630  load imb.: force  4.1%  pme mesh/force 0.596
           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15383e+04    6.09503e+04    4.06574e+04    3.56742e+03   -9.68701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92785e+04    3.39225e+05    9.13083e+05   -5.64230e+04   -7.05458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92130e+04   -5.68318e+06    1.13064e+06   -4.55254e+06    7.31785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.12634e+02   -6.62189e+01    4.90659e-06


DD  step 46849999  vol min/aver 0.630  load imb.: force  5.1%  pme mesh/force 0.601
           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17308e+04    6.05528e+04    4.01805e+04    3.48605e+03   -9.59935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93939e+04    3.38810e+05    9.16728e+05   -5.64077e+04   -7.05952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94251e+04   -5.68522e+06    1.12552e+06   -4.55969e+06    7.31912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08529e+02   -2.12519e+02   -3.04134e+01    4.81085e-06


DD  step 46854999  vol min/aver 0.628  load imb.: force  3.2%  pme mesh/force 0.570
           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25271e+04    6.03931e+04    4.01656e+04    3.66912e+03   -9.74701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91677e+04    3.39197e+05    9.15329e+05   -5.64613e+04   -7.05439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96654e+04   -5.68048e+06    1.13146e+06   -4.54902e+06    7.32042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.12922e+02   -1.55248e+01    4.84768e-06


DD  step 46859999  vol min/aver 0.608  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22774e+04    6.10268e+04    4.03538e+04    3.75890e+03   -9.59212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92949e+04    3.39500e+05    9.12411e+05   -5.64434e+04   -7.05543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93316e+04   -5.68351e+06    1.13099e+06   -4.55252e+06    7.32163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.12787e+02   -7.31767e+01    4.81667e-06


DD  step 46864999  vol min/aver 0.612  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20600e+04    6.16759e+04    4.00311e+04    3.50150e+03   -9.65014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91907e+04    3.38750e+05    9.12824e+05   -5.64889e+04   -7.05221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90985e+04   -5.68122e+06    1.13301e+06   -4.54820e+06    7.32285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.13130e+02   -2.65144e+01    4.96084e-06


DD  step 46869999  vol min/aver 0.629  load imb.: force  3.4%  pme mesh/force 0.597
           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19497e+04    6.08974e+04    4.05634e+04    3.65921e+03   -9.63425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94931e+04    3.38524e+05    9.21489e+05   -5.64964e+04   -7.06642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90431e+04   -5.68693e+06    1.13302e+06   -4.55391e+06    7.32414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.13187e+02    8.83870e+01    4.90228e-06


DD  step 46874999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17364e+04    6.04458e+04    4.02674e+04    3.78782e+03   -9.56757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94028e+04    3.39307e+05    9.16548e+05   -5.65420e+04   -7.05749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92923e+04   -5.68281e+06    1.13305e+06   -4.54976e+06    7.32532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.13531e+02    5.13618e+01    4.78214e-06


DD  step 46879999  vol min/aver 0.617  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    6.08776e+04    4.03782e+04    3.77206e+03   -9.73824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94708e+04    3.39691e+05    9.12804e+05   -5.64392e+04   -7.05408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93048e+04   -5.68207e+06    1.13148e+06   -4.55059e+06    7.32666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.12756e+02   -1.91436e+01    4.84318e-06


DD  step 46884999  vol min/aver 0.655  load imb.: force  2.9%  pme mesh/force 0.588
           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15497e+04    6.08432e+04    4.05156e+04    3.59586e+03   -9.75888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92039e+04    3.38740e+05    9.19603e+05   -5.65176e+04   -7.06407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92969e+04   -5.68700e+06    1.12825e+06   -4.55874e+06    7.32794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.13346e+02    1.60321e+01    4.78977e-06


DD  step 46889999  vol min/aver 0.631  load imb.: force  3.1%  pme mesh/force 0.590
           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19144e+04    6.09877e+04    4.01450e+04    3.62690e+03   -9.46908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92121e+04    3.38609e+05    9.15252e+05   -5.64378e+04   -7.05344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92874e+04   -5.68031e+06    1.13019e+06   -4.55012e+06    7.32919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.12745e+02    1.51273e+00    4.92693e-06


DD  step 46894999  vol min/aver 0.624  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17408e+04    6.15648e+04    4.01258e+04    3.73687e+03   -9.50432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93592e+04    3.39211e+05    9.17242e+05   -5.64472e+04   -7.05944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93571e+04   -5.68306e+06    1.12991e+06   -4.55314e+06    7.33050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.12816e+02    2.36291e+01    4.80666e-06


DD  step 46899999  vol min/aver 0.630  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15630e+04    6.10154e+04    4.03349e+04    3.66166e+03   -9.62607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92554e+04    3.38594e+05    9.17563e+05   -5.64778e+04   -7.06289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91992e+04   -5.68781e+06    1.12880e+06   -4.55901e+06    7.33167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.13046e+02    2.46808e+01    4.88893e-06


DD  step 46904999  vol min/aver 0.643  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20380e+04    6.09096e+04    4.05890e+04    3.52404e+03   -9.59021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91862e+04    3.38829e+05    9.13422e+05   -5.64283e+04   -7.05488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91802e+04   -5.68322e+06    1.13138e+06   -4.55184e+06    7.33302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.12674e+02   -3.97507e+01    4.83050e-06


DD  step 46909999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20682e+04    5.97248e+04    4.06817e+04    3.57812e+03   -9.53796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93934e+04    3.38874e+05    9.15029e+05   -5.64595e+04   -7.05258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93976e+04   -5.67984e+06    1.13150e+06   -4.54834e+06    7.33416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.12909e+02   -1.32817e+01    4.96009e-06

Writing checkpoint, step 46914350 at Mon Jan 16 19:49:29 2023



DD  step 46914999  vol min/aver 0.632  load imb.: force  3.6%  pme mesh/force 0.601
           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19025e+04    6.06969e+04    4.04910e+04    3.63360e+03   -9.47512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94523e+04    3.38600e+05    9.12358e+05   -5.64732e+04   -7.05190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93979e+04   -5.68131e+06    1.13333e+06   -4.54798e+06    7.33554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.13012e+02   -1.47993e+01    4.75520e-06


DD  step 46919999  vol min/aver 0.623  load imb.: force  2.8%  pme mesh/force 0.573
           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19175e+04    6.08436e+04    4.05802e+04    3.70478e+03   -9.61077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92376e+04    3.38975e+05    9.16666e+05   -5.65314e+04   -7.05815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91630e+04   -5.68321e+06    1.13451e+06   -4.54869e+06    7.33674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10994e+02   -2.13450e+02   -1.11442e+01    4.91919e-06


DD  step 46924999  vol min/aver 0.623  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18991e+04    6.12952e+04    4.05770e+04    3.77221e+03   -9.58004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93258e+04    3.39175e+05    9.15249e+05   -5.65113e+04   -7.05166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89523e+04   -5.67751e+06    1.13260e+06   -4.54490e+06    7.33802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.13299e+02    4.15581e+01    4.78601e-06


DD  step 46929999  vol min/aver 0.634  load imb.: force  3.8%  pme mesh/force 0.594
           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18170e+04    6.08113e+04    4.05503e+04    3.47038e+03   -9.58829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92498e+04    3.38928e+05    9.14314e+05   -5.63885e+04   -7.05442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94655e+04   -5.68179e+06    1.12828e+06   -4.55350e+06    7.33931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09286e+02   -2.12374e+02   -4.06876e+01    4.80007e-06


DD  step 46934999  vol min/aver 0.646  load imb.: force  3.3%  pme mesh/force 0.598
           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19656e+04    6.08137e+04    4.02832e+04    3.62112e+03   -9.50094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93292e+04    3.39220e+05    9.16850e+05   -5.64462e+04   -7.05767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92583e+04   -5.68228e+06    1.13209e+06   -4.55018e+06    7.34056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.12808e+02    2.05808e+01    4.89323e-06


DD  step 46939999  vol min/aver 0.634  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23400e+04    5.99758e+04    4.02835e+04    3.67019e+03   -9.51885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92489e+04    3.38867e+05    9.15245e+05   -5.64274e+04   -7.05791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91135e+04   -5.68512e+06    1.13381e+06   -4.55131e+06    7.34171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10800e+02   -2.12667e+02   -5.42346e+01    4.86701e-06


DD  step 46944999  vol min/aver 0.628  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18242e+04    6.04550e+04    4.01779e+04    3.78463e+03   -9.54775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93503e+04    3.38902e+05    9.18331e+05   -5.65383e+04   -7.06324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91879e+04   -5.68731e+06    1.13104e+06   -4.55627e+06    7.34308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.13503e+02    1.97235e+01    4.76671e-06


DD  step 46949999  vol min/aver 0.622  load imb.: force  2.8%  pme mesh/force 0.572
           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18129e+04    6.10372e+04    4.05594e+04    3.67846e+03   -9.71378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95005e+04    3.39617e+05    9.20239e+05   -5.64578e+04   -7.06336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93984e+04   -5.68369e+06    1.13264e+06   -4.55105e+06    7.34436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.12896e+02    9.22449e+01    4.75795e-06


DD  step 46954999  vol min/aver 0.638  load imb.: force  3.4%  pme mesh/force 0.595
           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16695e+04    6.06502e+04    4.01570e+04    3.58982e+03   -9.49216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93994e+04    3.38908e+05    9.17826e+05   -5.63769e+04   -7.05536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91945e+04   -5.67983e+06    1.13267e+06   -4.54716e+06    7.34562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.12287e+02   -1.80760e+00    4.80307e-06


DD  step 46959999  vol min/aver 0.627  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12954e+04    6.11460e+04    4.03968e+04    3.63254e+03   -9.67746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95913e+04    3.38786e+05    9.17675e+05   -5.63998e+04   -7.05498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92989e+04   -5.67923e+06    1.13341e+06   -4.54583e+06    7.34689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.12459e+02    6.09013e+01    4.85608e-06


DD  step 46964999  vol min/aver 0.638  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17550e+04    6.12930e+04    4.05595e+04    3.63638e+03   -9.50977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92808e+04    3.38770e+05    9.16669e+05   -5.64497e+04   -7.05747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89354e+04   -5.68253e+06    1.12910e+06   -4.55343e+06    7.34823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.12835e+02    1.96277e+01    4.85829e-06


DD  step 46969999  vol min/aver 0.621  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11331e+04    6.05005e+04    4.05771e+04    3.71398e+03   -9.55440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94330e+04    3.39263e+05    9.11581e+05   -5.64373e+04   -7.05188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92068e+04   -5.68246e+06    1.12968e+06   -4.55278e+06    7.34939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.12742e+02   -3.50839e+01    4.81992e-06


DD  step 46974999  vol min/aver 0.652  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19580e+04    6.10858e+04    4.02850e+04    3.50595e+03   -9.65607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90524e+04    3.38829e+05    9.15447e+05   -5.64259e+04   -7.05789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91267e+04   -5.68468e+06    1.13406e+06   -4.55061e+06    7.35071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.12656e+02   -3.55231e+01    4.85081e-06


DD  step 46979999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.594
           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20553e+04    6.06339e+04    4.00069e+04    3.50671e+03   -9.48882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93691e+04    3.38724e+05    9.11171e+05   -5.64544e+04   -7.05014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91528e+04   -5.68146e+06    1.12902e+06   -4.55244e+06    7.35197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.12870e+02   -9.56966e+00    4.75893e-06


DD  step 46984999  vol min/aver 0.634  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14252e+04    6.08152e+04    4.03137e+04    3.61318e+03   -9.52402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94203e+04    3.38584e+05    9.22365e+05   -5.64175e+04   -7.06700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94350e+04   -5.68697e+06    1.12842e+06   -4.55855e+06    7.35316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.12592e+02    6.40893e+01    4.75907e-06


DD  step 46989999  vol min/aver 0.642  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20521e+04    6.02577e+04    4.02086e+04    3.57572e+03   -9.51539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95122e+04    3.38796e+05    9.15462e+05   -5.64532e+04   -7.05633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90455e+04   -5.68338e+06    1.12494e+06   -4.55845e+06    7.35450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08369e+02   -2.12861e+02   -1.31372e+01    4.81003e-06


DD  step 46994999  vol min/aver 0.658  load imb.: force  7.1%  pme mesh/force 0.619
           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21430e+04    6.03779e+04    4.04655e+04    3.47246e+03   -9.48695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93242e+04    3.39141e+05    9.21496e+05   -5.64647e+04   -7.06401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94018e+04   -5.68414e+06    1.12756e+06   -4.55658e+06    7.35574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.12947e+02    3.66560e+01    4.74005e-06


DD  step 46999999  vol min/aver 0.645  load imb.: force  4.3%  pme mesh/force 0.591
           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13882e+04    6.03622e+04    4.06304e+04    3.68191e+03   -9.55139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92607e+04    3.40007e+05    9.18939e+05   -5.64175e+04   -7.06365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91002e+04   -5.68625e+06    1.12986e+06   -4.55639e+06    7.35696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.12592e+02    5.46727e+00    4.84545e-06


DD  step 47004999  vol min/aver 0.671  load imb.: force  3.1%  pme mesh/force 0.600
           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21526e+04    6.15305e+04    4.01747e+04    3.61551e+03   -9.63030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91465e+04    3.38558e+05    9.16835e+05   -5.63684e+04   -7.05564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91030e+04   -5.68052e+06    1.13286e+06   -4.54766e+06    7.35828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.12223e+02   -9.84418e+00    4.78616e-06


DD  step 47009999  vol min/aver 0.657  load imb.: force  4.1%  pme mesh/force 0.595
           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19209e+04    6.05335e+04    4.01947e+04    3.74406e+03   -9.46564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94265e+04    3.39272e+05    9.13277e+05   -5.64372e+04   -7.05186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92911e+04   -5.68010e+06    1.13253e+06   -4.54757e+06    7.35953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.12741e+02   -4.27305e+01    4.87285e-06


DD  step 47014999  vol min/aver 0.648  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15585e+04    6.04335e+04    4.02064e+04    3.76720e+03   -9.56267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94179e+04    3.39792e+05    9.14284e+05   -5.64316e+04   -7.05612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91849e+04   -5.68347e+06    1.13404e+06   -4.54943e+06    7.36074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.12698e+02   -2.25718e+01    4.85002e-06


DD  step 47019999  vol min/aver 0.646  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19178e+04    6.02868e+04    4.02381e+04    3.61970e+03   -9.53857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92063e+04    3.39316e+05    9.17573e+05   -5.65215e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90360e+04   -5.68538e+06    1.13477e+06   -4.55061e+06    7.36206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11065e+02   -2.13376e+02    3.49937e+01    4.88208e-06


DD  step 47024999  vol min/aver 0.667  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22372e+04    6.07589e+04    4.02692e+04    3.61648e+03   -9.58395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92786e+04    3.39843e+05    9.15315e+05   -5.64962e+04   -7.05735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91676e+04   -5.68295e+06    1.13099e+06   -4.55196e+06    7.36329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.13185e+02   -7.59921e+00    4.87721e-06


DD  step 47029999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.574
           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19487e+04    6.03178e+04    4.03801e+04    3.60638e+03   -9.51852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94042e+04    3.40071e+05    9.17222e+05   -5.65276e+04   -7.06228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92321e+04   -5.68614e+06    1.13317e+06   -4.55297e+06    7.36462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.13422e+02    1.41443e+01    4.81765e-06


DD  step 47034999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.599
           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18335e+04    6.11742e+04    4.01489e+04    3.63959e+03   -9.41601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93653e+04    3.40139e+05    9.12556e+05   -5.64548e+04   -7.05272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91151e+04   -5.68062e+06    1.13209e+06   -4.54853e+06    7.36589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.12873e+02   -1.65045e+01    4.86927e-06


DD  step 47039999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.580
           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18017e+04    6.10889e+04    4.00991e+04    3.62779e+03   -9.62977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90248e+04    3.39736e+05    9.15566e+05   -5.63999e+04   -7.05415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92977e+04   -5.67994e+06    1.12726e+06   -4.55268e+06    7.36719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09006e+02   -2.12460e+02   -2.32037e+01    4.84903e-06


DD  step 47044999  vol min/aver 0.670  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16521e+04    6.02942e+04    4.02844e+04    3.63217e+03   -9.59440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94812e+04    3.39948e+05    9.15368e+05   -5.64570e+04   -7.05812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95556e+04   -5.68396e+06    1.13258e+06   -4.55137e+06    7.36835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.12890e+02   -1.37370e+01    4.84381e-06


DD  step 47049999  vol min/aver 0.679  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20750e+04    6.06278e+04    4.06990e+04    3.62354e+03   -9.54490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91956e+04    3.39724e+05    9.14520e+05   -5.65793e+04   -7.06130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92758e+04   -5.68769e+06    1.12885e+06   -4.55884e+06    7.36972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.13812e+02   -2.77822e+01    4.86103e-06


DD  step 47054999  vol min/aver 0.647  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17764e+04    6.05580e+04    4.01619e+04    3.55753e+03   -9.45556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94155e+04    3.39369e+05    9.18026e+05   -5.64082e+04   -7.05759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93531e+04   -5.68124e+06    1.12999e+06   -4.55125e+06    7.37099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.12522e+02    3.27350e+01    4.84895e-06


DD  step 47059999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19049e+04    6.07655e+04    4.03795e+04    3.65244e+03   -9.60142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93231e+04    3.39105e+05    9.16238e+05   -5.64456e+04   -7.05779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92531e+04   -5.68322e+06    1.12693e+06   -4.55629e+06    7.37226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08915e+02   -2.12804e+02   -8.85808e+00    4.90390e-06


DD  step 47064999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18740e+04    6.03194e+04    4.03984e+04    3.68195e+03   -9.63508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93896e+04    3.39256e+05    9.17772e+05   -5.64982e+04   -7.06322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91552e+04   -5.68750e+06    1.13215e+06   -4.55535e+06    7.37345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10345e+02   -2.13200e+02    1.18840e+01    4.87093e-06


DD  step 47069999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.572
           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20921e+04    6.03017e+04    4.04822e+04    3.65369e+03   -9.72451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92524e+04    3.39491e+05    9.11075e+05   -5.64224e+04   -7.05386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92524e+04   -5.68441e+06    1.13073e+06   -4.55367e+06    7.37475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.12629e+02   -8.32550e+01    4.87390e-06


DD  step 47074999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21960e+04    6.11315e+04    4.00182e+04    3.59688e+03   -9.71375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92721e+04    3.39173e+05    9.12756e+05   -5.64380e+04   -7.05270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88861e+04   -5.68182e+06    1.13240e+06   -4.54943e+06    7.37601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.12746e+02   -5.59804e+01    4.83656e-06


DD  step 47079999  vol min/aver 0.686  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18966e+04    6.06705e+04    4.03473e+04    3.75684e+03   -9.60578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94571e+04    3.38598e+05    9.12235e+05   -5.64670e+04   -7.05136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90024e+04   -5.68147e+06    1.13036e+06   -4.55110e+06    7.37725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.12965e+02   -2.84125e+01    4.79419e-06


DD  step 47084999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.579
           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19176e+04    6.04153e+04    4.04863e+04    3.51946e+03   -9.47536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93080e+04    3.39519e+05    9.18592e+05   -5.65552e+04   -7.06297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90407e+04   -5.68620e+06    1.13027e+06   -4.55594e+06    7.37858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.13630e+02    6.42776e+01    4.76517e-06


DD  step 47089999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15286e+04    6.11311e+04    4.04942e+04    3.68050e+03   -9.82357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92478e+04    3.39882e+05    9.12268e+05   -5.65146e+04   -7.05526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94123e+04   -5.68395e+06    1.13389e+06   -4.55006e+06    7.37980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.13323e+02   -4.42141e+01    4.85080e-06

Writing checkpoint, step 47090250 at Mon Jan 16 20:04:29 2023



DD  step 47094999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19548e+04    6.08051e+04    3.99817e+04    3.58835e+03   -9.57720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93703e+04    3.38720e+05    9.13831e+05   -5.64608e+04   -7.05539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87637e+04   -5.68442e+06    1.13123e+06   -4.55319e+06    7.38101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.12918e+02   -8.28807e+00    4.82233e-06


DD  step 47099999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.573
           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14765e+04    6.08693e+04    4.01927e+04    3.64073e+03   -9.50333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95513e+04    3.39202e+05    9.14363e+05   -5.63947e+04   -7.05624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91823e+04   -5.68366e+06    1.13017e+06   -4.55349e+06    7.38229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.12421e+02   -2.35219e+01    4.85005e-06


DD  step 47104999  vol min/aver 0.660  load imb.: force  3.2%  pme mesh/force 0.604
           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20789e+04    6.10088e+04    4.02978e+04    3.68276e+03   -9.62420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93064e+04    3.38890e+05    9.17723e+05   -5.64667e+04   -7.06119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92285e+04   -5.68506e+06    1.13070e+06   -4.55436e+06    7.38356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.12963e+02    4.95370e+00    4.85392e-06


DD  step 47109999  vol min/aver 0.680  load imb.: force  2.3%  pme mesh/force 0.581
           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20813e+04    6.09530e+04    4.04346e+04    3.67822e+03   -9.62927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91406e+04    3.39673e+05    9.19222e+05   -5.64182e+04   -7.06214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94824e+04   -5.68352e+06    1.13201e+06   -4.55151e+06    7.38482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.12598e+02    9.61191e+00    4.90676e-06


DD  step 47114999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16903e+04    6.07760e+04    4.03843e+04    3.49266e+03   -9.59632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94280e+04    3.39387e+05    9.13088e+05   -5.64892e+04   -7.05746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93492e+04   -5.68594e+06    1.13018e+06   -4.55577e+06    7.38609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.13132e+02   -3.12207e+01    4.83083e-06


DD  step 47119999  vol min/aver 0.678  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13951e+04    6.06884e+04    4.00317e+04    3.49736e+03   -9.51754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93914e+04    3.38740e+05    9.19097e+05   -5.64877e+04   -7.05952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88702e+04   -5.68382e+06    1.12759e+06   -4.55622e+06    7.38732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09097e+02   -2.13121e+02    4.05512e+01    4.85452e-06


DD  step 47124999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22482e+04    6.16447e+04    4.02524e+04    3.54121e+03   -9.47897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94099e+04    3.39307e+05    9.16259e+05   -5.65028e+04   -7.05518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90038e+04   -5.67949e+06    1.13629e+06   -4.54320e+06    7.38860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11481e+02   -2.13235e+02    1.65157e+01    4.86632e-06


DD  step 47129999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.592
           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21463e+04    6.12409e+04    4.03147e+04    3.49452e+03   -9.57589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91329e+04    3.38878e+05    9.16337e+05   -5.64763e+04   -7.05654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96397e+04   -5.68141e+06    1.13183e+06   -4.54958e+06    7.38985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.13035e+02   -3.33282e-01    4.81152e-06


DD  step 47134999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.592
           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11956e+04    6.05928e+04    4.05607e+04    3.58788e+03   -9.61871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95617e+04    3.38311e+05    9.21216e+05   -5.64700e+04   -7.06409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92550e+04   -5.68590e+06    1.12791e+06   -4.55799e+06    7.39109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.12988e+02    9.40943e+01    4.71118e-06


DD  step 47139999  vol min/aver 0.667  load imb.: force  2.4%  pme mesh/force 0.586
           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19663e+04    6.07213e+04    4.03167e+04    3.51092e+03   -9.43510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92071e+04    3.37877e+05    9.18895e+05   -5.64030e+04   -7.05969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95152e+04   -5.68352e+06    1.13206e+06   -4.55146e+06    7.39241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.12483e+02   -1.61267e+01    4.85152e-06


DD  step 47144999  vol min/aver 0.653  load imb.: force  4.2%  pme mesh/force 0.600
           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19559e+04    6.06268e+04    4.02304e+04    3.65625e+03   -9.59043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92860e+04    3.38877e+05    9.21101e+05   -5.64837e+04   -7.06378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94722e+04   -5.68465e+06    1.13284e+06   -4.55182e+06    7.39369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.13091e+02    5.80334e+01    4.90269e-06


DD  step 47149999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17462e+04    6.06773e+04    4.04343e+04    3.80021e+03   -9.73543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92204e+04    3.39272e+05    9.13959e+05   -5.64261e+04   -7.05480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95487e+04   -5.68230e+06    1.13098e+06   -4.55131e+06    7.39493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.12657e+02   -2.83217e+01    4.82601e-06


DD  step 47154999  vol min/aver 0.693  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19329e+04    6.04968e+04    4.07262e+04    3.53441e+03   -9.64350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92192e+04    3.39236e+05    9.20303e+05   -5.65080e+04   -7.06531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93700e+04   -5.68664e+06    1.12625e+06   -4.56040e+06    7.39627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08727e+02   -2.13274e+02    5.88912e+01    4.76834e-06


DD  step 47159999  vol min/aver 0.675  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19377e+04    6.06588e+04    4.02579e+04    3.58943e+03   -9.51572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92065e+04    3.39454e+05    9.19961e+05   -5.65058e+04   -7.06990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92665e+04   -5.69159e+06    1.13036e+06   -4.56123e+06    7.39757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.13258e+02   -3.21658e+01    4.85363e-06


DD  step 47164999  vol min/aver 0.669  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19473e+04    6.08626e+04    4.06082e+04    3.49423e+03   -9.48866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93467e+04    3.39049e+05    9.14571e+05   -5.64771e+04   -7.05476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89794e+04   -5.68187e+06    1.13041e+06   -4.55146e+06    7.39876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.13041e+02   -9.25314e+00    4.89769e-06


DD  step 47169999  vol min/aver 0.665  load imb.: force  4.3%  pme mesh/force 0.633
           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18835e+04    6.13568e+04    4.03773e+04    3.57097e+03   -9.53644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92420e+04    3.38392e+05    9.15813e+05   -5.64600e+04   -7.05597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92391e+04   -5.68209e+06    1.13320e+06   -4.54889e+06    7.40002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.12912e+02   -2.86928e+01    4.89500e-06


DD  step 47174999  vol min/aver 0.637  load imb.: force  3.1%  pme mesh/force 0.571
           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20805e+04    6.07848e+04    4.02702e+04    3.71750e+03   -9.64392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91797e+04    3.38488e+05    9.14562e+05   -5.64760e+04   -7.05577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94701e+04   -5.68333e+06    1.13062e+06   -4.55272e+06    7.40135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.13033e+02   -2.21250e+01    4.77858e-06


DD  step 47179999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21872e+04    6.06134e+04    4.01621e+04    3.59855e+03   -9.64091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91549e+04    3.38598e+05    9.21360e+05   -5.64941e+04   -7.06444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91423e+04   -5.68576e+06    1.12884e+06   -4.55693e+06    7.40256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.13170e+02    5.22471e+01    4.87107e-06


DD  step 47184999  vol min/aver 0.683  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16786e+04    6.12924e+04    4.04148e+04    3.77346e+03   -9.78477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90923e+04    3.38343e+05    9.16331e+05   -5.64662e+04   -7.05880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91946e+04   -5.68493e+06    1.12928e+06   -4.55565e+06    7.40378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.12959e+02   -2.99146e+01    4.87533e-06


DD  step 47189999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14046e+04    6.06522e+04    4.05851e+04    3.61350e+03   -9.83948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91066e+04    3.39057e+05    9.20358e+05   -5.64683e+04   -7.06300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92697e+04   -5.68526e+06    1.12821e+06   -4.55704e+06    7.40500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.12975e+02    3.81114e+01    4.76146e-06


DD  step 47194999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16318e+04    6.12921e+04    4.01704e+04    3.68760e+03   -9.65556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93824e+04    3.37712e+05    9.16339e+05   -5.64948e+04   -7.05798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91985e+04   -5.68471e+06    1.12939e+06   -4.55532e+06    7.40629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.13174e+02    4.27052e+01    4.81772e-06


DD  step 47199999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22327e+04    6.12052e+04    4.05101e+04    3.72547e+03   -9.64384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92099e+04    3.38916e+05    9.14843e+05   -5.64270e+04   -7.05411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94568e+04   -5.68008e+06    1.13169e+06   -4.54839e+06    7.40748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.12664e+02   -4.02531e+01    4.88697e-06


DD  step 47204999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.593
           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23357e+04    6.06595e+04    4.03923e+04    3.66615e+03   -9.63850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91913e+04    3.39181e+05    9.19083e+05   -5.64921e+04   -7.05827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90352e+04   -5.68086e+06    1.13015e+06   -4.55071e+06    7.40880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.13154e+02    2.75695e+01    4.91463e-06


DD  step 47209999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.583
           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17154e+04    6.08450e+04    4.03003e+04    3.57416e+03   -9.40649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92647e+04    3.38709e+05    9.17078e+05   -5.64750e+04   -7.06053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90999e+04   -5.68583e+06    1.13084e+06   -4.55498e+06    7.41006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.13025e+02   -3.70643e+01    4.91318e-06


DD  step 47214999  vol min/aver 0.699  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18656e+04    6.12920e+04    4.05444e+04    3.65369e+03   -9.53578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90717e+04    3.38462e+05    9.13826e+05   -5.64532e+04   -7.05582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89805e+04   -5.68411e+06    1.12950e+06   -4.55461e+06    7.41137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.12861e+02   -3.20711e+01    4.87538e-06


DD  step 47219999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19558e+04    6.03764e+04    4.06171e+04    3.63697e+03   -9.54771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91994e+04    3.39291e+05    9.13890e+05   -5.64266e+04   -7.05992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93417e+04   -5.68759e+06    1.13033e+06   -4.55726e+06    7.41255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.12661e+02   -6.81457e+01    4.90665e-06


DD  step 47224999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16540e+04    6.07496e+04    4.02323e+04    3.76005e+03   -9.56568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96278e+04    3.39320e+05    9.18958e+05   -5.65029e+04   -7.06348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92818e+04   -5.68596e+06    1.12972e+06   -4.55624e+06    7.41385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.13236e+02    4.87096e+01    4.83147e-06


DD  step 47229999  vol min/aver 0.685  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21153e+04    6.07684e+04    4.06252e+04    3.68148e+03   -9.45298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91860e+04    3.38096e+05    9.12705e+05   -5.63783e+04   -7.05215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93961e+04   -5.68141e+06    1.13367e+06   -4.54774e+06    7.41511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.12297e+02   -7.56946e+01    4.88169e-06


DD  step 47234999  vol min/aver 0.692  load imb.: force  4.4%  pme mesh/force 0.601
           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20833e+04    6.11287e+04    4.04640e+04    3.68052e+03   -9.55892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92121e+04    3.38975e+05    9.12608e+05   -5.65033e+04   -7.05308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90644e+04   -5.68193e+06    1.13009e+06   -4.55184e+06    7.41647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.13239e+02   -4.30613e+01    4.84750e-06


DD  step 47239999  vol min/aver 0.665  load imb.: force  2.8%  pme mesh/force 0.578
           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20394e+04    6.08626e+04    4.04113e+04    3.63506e+03   -9.72505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92450e+04    3.39038e+05    9.12462e+05   -5.64356e+04   -7.05260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94225e+04   -5.68164e+06    1.13068e+06   -4.55096e+06    7.41766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.12729e+02   -6.19521e+01    4.77431e-06


DD  step 47244999  vol min/aver 0.679  load imb.: force  2.9%  pme mesh/force 0.594
           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21629e+04    6.11059e+04    4.02900e+04    3.67889e+03   -9.80929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92851e+04    3.38663e+05    9.18278e+05   -5.64036e+04   -7.05600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93362e+04   -5.67941e+06    1.13394e+06   -4.54547e+06    7.41897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10837e+02   -2.12487e+02    2.87796e-01    4.77738e-06


DD  step 47249999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.590
           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19877e+04    6.05547e+04    4.01200e+04    3.47764e+03   -9.59603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92182e+04    3.39078e+05    9.17719e+05   -5.64902e+04   -7.06662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88564e+04   -5.69170e+06    1.13169e+06   -4.56001e+06    7.42014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.13140e+02   -2.76611e+01    4.80963e-06


DD  step 47254999  vol min/aver 0.686  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17702e+04    6.07423e+04    4.02087e+04    3.71516e+03   -9.42987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92834e+04    3.39277e+05    9.15657e+05   -5.64899e+04   -7.05859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93267e+04   -5.68453e+06    1.13027e+06   -4.55427e+06    7.42143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.13138e+02    9.33424e+00    4.69289e-06


DD  step 47259999  vol min/aver 0.676  load imb.: force  4.4%  pme mesh/force 0.599
           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16694e+04    6.08678e+04    4.01808e+04    3.58985e+03   -9.53736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94518e+04    3.39153e+05    9.17806e+05   -5.64607e+04   -7.05745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92257e+04   -5.68151e+06    1.13034e+06   -4.55116e+06    7.42266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.12918e+02    4.41890e+01    4.84340e-06


DD  step 47264999  vol min/aver 0.663  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22410e+04    6.12017e+04    4.01680e+04    3.43893e+03   -9.45738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91481e+04    3.39356e+05    9.16256e+05   -5.64972e+04   -7.05691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92850e+04   -5.68177e+06    1.12734e+06   -4.55444e+06    7.42405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09026e+02   -2.13192e+02   -1.09010e+01    4.83304e-06

Writing checkpoint, step 47266250 at Mon Jan 16 20:19:29 2023



DD  step 47269999  vol min/aver 0.647  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19560e+04    6.07266e+04    4.03022e+04    3.64493e+03   -9.48451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93941e+04    3.38914e+05    9.15699e+05   -5.64559e+04   -7.05853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93952e+04   -5.68444e+06    1.13414e+06   -4.55030e+06    7.42526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.12882e+02    8.93195e+00    4.86131e-06


DD  step 47274999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.586
           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17759e+04    6.07117e+04    4.02833e+04    3.49699e+03   -9.59313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91764e+04    3.39370e+05    9.16553e+05   -5.64880e+04   -7.05643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93301e+04   -5.68181e+06    1.13135e+06   -4.55046e+06    7.42649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.13123e+02    1.24974e+01    4.88165e-06


DD  step 47279999  vol min/aver 0.695  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14817e+04    6.05499e+04    4.03020e+04    3.52818e+03   -9.39018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95733e+04    3.39128e+05    9.13537e+05   -5.65042e+04   -7.05612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92432e+04   -5.68467e+06    1.12985e+06   -4.55482e+06    7.42774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.13245e+02    8.53638e-01    4.81945e-06


DD  step 47284999  vol min/aver 0.684  load imb.: force  4.4%  pme mesh/force 0.586
           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16849e+04    6.04635e+04    4.01864e+04    3.59118e+03   -9.59850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91743e+04    3.39022e+05    9.20959e+05   -5.65669e+04   -7.06750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90961e+04   -5.68948e+06    1.12965e+06   -4.55984e+06    7.42900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.13719e+02    3.39286e+01    4.83831e-06


DD  step 47289999  vol min/aver 0.682  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15273e+04    6.05090e+04    4.02368e+04    3.72726e+03   -9.52021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93145e+04    3.38559e+05    9.12526e+05   -5.65070e+04   -7.05870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89949e+04   -5.68933e+06    1.12899e+06   -4.56034e+06    7.43024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.13267e+02   -8.21702e+01    4.87669e-06


DD  step 47294999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18464e+04    6.06491e+04    4.04556e+04    3.81372e+03   -9.55796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92080e+04    3.39471e+05    9.15503e+05   -5.63887e+04   -7.05479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95937e+04   -5.68020e+06    1.13271e+06   -4.54749e+06    7.43159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.12375e+02   -1.46226e+01    4.86054e-06


DD  step 47299999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.629
           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21697e+04    6.05292e+04    4.02636e+04    3.66993e+03   -9.36816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92102e+04    3.39278e+05    9.18055e+05   -5.65113e+04   -7.06023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91290e+04   -5.68380e+06    1.13130e+06   -4.55250e+06    7.43279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.13299e+02    2.35723e+01    4.80203e-06


DD  step 47304999  vol min/aver 0.651  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19222e+04    6.07618e+04    3.99318e+04    3.65663e+03   -9.53696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94116e+04    3.39080e+05    9.15110e+05   -5.65054e+04   -7.05325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92059e+04   -5.68022e+06    1.13161e+06   -4.54860e+06    7.43407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.13254e+02    5.15499e+01    4.81854e-06


DD  step 47309999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18755e+04    6.17531e+04    4.01654e+04    3.69005e+03   -9.48758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93557e+04    3.38619e+05    9.13764e+05   -5.64409e+04   -7.05356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95321e+04   -5.68074e+06    1.13101e+06   -4.54973e+06    7.43539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.12769e+02   -5.67747e+01    4.79119e-06


DD  step 47314999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18680e+04    6.04852e+04    4.01618e+04    3.59614e+03   -9.59549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92740e+04    3.39044e+05    9.17422e+05   -5.64855e+04   -7.05700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94025e+04   -5.68183e+06    1.13203e+06   -4.54980e+06    7.43660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.13104e+02    2.04970e+01    4.80968e-06


DD  step 47319999  vol min/aver 0.644  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17094e+04    6.11679e+04    4.02433e+04    3.64115e+03   -9.59732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92498e+04    3.39305e+05    9.18180e+05   -5.64519e+04   -7.06064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92329e+04   -5.68396e+06    1.13032e+06   -4.55364e+06    7.43788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.12851e+02   -1.53732e-01    4.68571e-06


DD  step 47324999  vol min/aver 0.665  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17708e+04    6.14543e+04    3.98001e+04    3.65562e+03   -9.60830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92609e+04    3.38154e+05    9.15520e+05   -5.64593e+04   -7.05716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92868e+04   -5.68433e+06    1.13059e+06   -4.55373e+06    7.43915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.12907e+02    3.03708e+00    4.89013e-06


DD  step 47329999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21479e+04    6.11474e+04    4.03156e+04    3.71639e+03   -9.66893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93976e+04    3.39138e+05    9.14914e+05   -5.65293e+04   -7.05576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92137e+04   -5.68197e+06    1.13265e+06   -4.54933e+06    7.44041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.13435e+02    2.08764e+01    4.71034e-06


DD  step 47334999  vol min/aver 0.692  load imb.: force  4.5%  pme mesh/force 0.586
           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20662e+04    6.01774e+04    4.01574e+04    3.61613e+03   -9.71102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90327e+04    3.38275e+05    9.14794e+05   -5.64749e+04   -7.05837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91455e+04   -5.68729e+06    1.12741e+06   -4.55988e+06    7.44159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.13025e+02   -3.77621e+01    4.80054e-06


DD  step 47339999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.580
           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17868e+04    6.05109e+04    4.03274e+04    3.70878e+03   -9.68228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93540e+04    3.39684e+05    9.20978e+05   -5.64736e+04   -7.06716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91024e+04   -5.68786e+06    1.13233e+06   -4.55553e+06    7.44290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.13015e+02    6.37914e+01    4.80747e-06


DD  step 47344999  vol min/aver 0.652  load imb.: force  5.0%  pme mesh/force 0.603
           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20980e+04    6.08738e+04    4.03155e+04    3.64504e+03   -9.38046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91321e+04    3.38980e+05    9.16385e+05   -5.64814e+04   -7.05904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92965e+04   -5.68418e+06    1.13169e+06   -4.55249e+06    7.44423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.13073e+02    4.66658e+00    4.77438e-06


DD  step 47349999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15810e+04    6.05919e+04    4.01919e+04    3.77410e+03   -9.77002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94217e+04    3.38634e+05    9.12831e+05   -5.65540e+04   -7.05418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94971e+04   -5.68398e+06    1.13035e+06   -4.55363e+06    7.44543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.13621e+02   -2.96904e+01    4.77033e-06


DD  step 47354999  vol min/aver 0.689  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19899e+04    6.07798e+04    4.02085e+04    3.63138e+03   -9.66972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93850e+04    3.38674e+05    9.17505e+05   -5.64201e+04   -7.05854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94481e+04   -5.68301e+06    1.13046e+06   -4.55256e+06    7.44673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.12612e+02   -1.09674e+01    4.80752e-06


DD  step 47359999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.591
           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22529e+04    6.02440e+04    4.02017e+04    3.66700e+03   -9.78299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91172e+04    3.38125e+05    9.17569e+05   -5.65250e+04   -7.06099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93338e+04   -5.68679e+06    1.12925e+06   -4.55754e+06    7.44794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.13402e+02    7.07973e+00    4.84668e-06


DD  step 47364999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21773e+04    6.08424e+04    4.04348e+04    3.66219e+03   -9.45172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92310e+04    3.39455e+05    9.15558e+05   -5.64957e+04   -7.05837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88984e+04   -5.68406e+06    1.13510e+06   -4.54896e+06    7.44917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11154e+02   -2.13182e+02   -2.30076e+01    4.81599e-06


DD  step 47369999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.591
           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22186e+04    6.15350e+04    4.03945e+04    3.56858e+03   -9.74823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92376e+04    3.38171e+05    9.14066e+05   -5.65184e+04   -7.05474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91688e+04   -5.68264e+06    1.13167e+06   -4.55097e+06    7.45045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.13352e+02   -4.22354e+01    4.80506e-06


DD  step 47374999  vol min/aver 0.674  load imb.: force  3.0%  pme mesh/force 0.586
           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18608e+04    6.05631e+04    4.03918e+04    3.77513e+03   -9.66491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93723e+04    3.39166e+05    9.17431e+05   -5.64326e+04   -7.05790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95239e+04   -5.68191e+06    1.12877e+06   -4.55314e+06    7.45171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.12706e+02    1.62659e+01    4.81081e-06


DD  step 47379999  vol min/aver 0.668  load imb.: force  3.9%  pme mesh/force 0.594
           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17196e+04    6.01751e+04    4.04630e+04    3.62549e+03   -9.77331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95278e+04    3.39622e+05    9.15597e+05   -5.64233e+04   -7.05963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89107e+04   -5.68619e+06    1.13282e+06   -4.55337e+06    7.45296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.12636e+02    1.66619e+01    4.78746e-06


DD  step 47384999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.601
           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12965e+04    6.08282e+04    4.04483e+04    3.69972e+03   -9.76646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93401e+04    3.39367e+05    9.18153e+05   -5.65427e+04   -7.06450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91785e+04   -5.68850e+06    1.13032e+06   -4.55818e+06    7.45428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.13536e+02    4.40318e+01    4.82750e-06


DD  step 47389999  vol min/aver 0.665  load imb.: force  4.9%  pme mesh/force 0.595
           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19490e+04    6.04249e+04    4.04044e+04    3.75035e+03   -9.64844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94859e+04    3.39391e+05    9.13792e+05   -5.64709e+04   -7.05870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93938e+04   -5.68623e+06    1.13251e+06   -4.55372e+06    7.45553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.12994e+02   -3.41335e+01    4.93018e-06


DD  step 47394999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.577
           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20255e+04    6.06856e+04    4.04381e+04    3.75008e+03   -9.45083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91367e+04    3.39059e+05    9.18602e+05   -5.64530e+04   -7.06390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90410e+04   -5.68707e+06    1.13212e+06   -4.55494e+06    7.45681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.12860e+02    3.50638e+00    4.80112e-06


DD  step 47399999  vol min/aver 0.677  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18980e+04    6.08369e+04    4.03230e+04    3.60175e+03   -9.64492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93233e+04    3.39382e+05    9.15778e+05   -5.64188e+04   -7.05677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94999e+04   -5.68219e+06    1.13038e+06   -4.55181e+06    7.45810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.12602e+02   -3.93460e+01    4.85675e-06


DD  step 47404999  vol min/aver 0.680  load imb.: force  3.3%  pme mesh/force 0.592
           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19041e+04    6.07328e+04    4.04941e+04    3.59338e+03   -9.53207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92861e+04    3.39735e+05    9.17948e+05   -5.65385e+04   -7.06165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94267e+04   -5.68460e+06    1.13279e+06   -4.55181e+06    7.45941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.13504e+02    3.51537e+01    4.86660e-06


DD  step 47409999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19626e+04    6.09273e+04    4.03199e+04    3.68475e+03   -9.74363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92084e+04    3.38831e+05    9.20526e+05   -5.64675e+04   -7.06483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88508e+04   -5.68673e+06    1.13021e+06   -4.55651e+06    7.46062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.12969e+02    3.14798e+01    4.76326e-06


DD  step 47414999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19939e+04    6.07283e+04    4.03595e+04    3.61740e+03   -9.64733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94353e+04    3.38127e+05    9.15730e+05   -5.64657e+04   -7.05720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93512e+04   -5.68396e+06    1.13150e+06   -4.55247e+06    7.46188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.12955e+02   -1.25803e+01    4.81290e-06


DD  step 47419999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13095e+04    6.04605e+04    4.02835e+04    3.74250e+03   -9.61935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93139e+04    3.38678e+05    9.19937e+05   -5.64954e+04   -7.07004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89372e+04   -5.69349e+06    1.12967e+06   -4.56382e+06    7.46308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.13179e+02    2.89513e+01    4.82297e-06


DD  step 47424999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.572
           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21125e+04    6.09626e+04    4.02379e+04    3.75600e+03   -9.47608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92395e+04    3.38078e+05    9.16069e+05   -5.65684e+04   -7.05814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93108e+04   -5.68442e+06    1.13074e+06   -4.55368e+06    7.46447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.13729e+02    3.42124e+01    4.84313e-06


DD  step 47429999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20113e+04    6.08008e+04    4.03124e+04    3.64235e+03   -9.55100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93316e+04    3.38932e+05    9.18531e+05   -5.64792e+04   -7.05924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94103e+04   -5.68230e+06    1.12945e+06   -4.55285e+06    7.46568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.13057e+02    2.64474e+01    4.80126e-06


DD  step 47434999  vol min/aver 0.708  load imb.: force  3.1%  pme mesh/force 0.589
           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17812e+04    6.02180e+04    4.00347e+04    3.51084e+03   -9.65442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95668e+04    3.37849e+05    9.15486e+05   -5.64907e+04   -7.05608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92414e+04   -5.68454e+06    1.12802e+06   -4.55652e+06    7.46686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.13144e+02    2.63867e+01    4.82089e-06


DD  step 47439999  vol min/aver 0.663  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15311e+04    6.09091e+04    4.00188e+04    3.44455e+03   -9.59593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93888e+04    3.38607e+05    9.15761e+05   -5.64433e+04   -7.05795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93618e+04   -5.68497e+06    1.13164e+06   -4.55333e+06    7.46810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.12787e+02    4.93501e+00    4.78991e-06

Writing checkpoint, step 47442200 at Mon Jan 16 20:34:29 2023



DD  step 47444999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20914e+04    6.02722e+04    4.00014e+04    3.66048e+03   -9.51533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91936e+04    3.38980e+05    9.15631e+05   -5.65176e+04   -7.05726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92697e+04   -5.68419e+06    1.12774e+06   -4.55646e+06    7.46941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09136e+02   -2.13346e+02   -1.16763e+01    4.79890e-06


DD  step 47449999  vol min/aver 0.676  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19821e+04    6.01820e+04    4.00792e+04    3.58857e+03   -9.45007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93070e+04    3.39068e+05    9.18546e+05   -5.65281e+04   -7.06042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88058e+04   -5.68484e+06    1.12696e+06   -4.55788e+06    7.47066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08923e+02   -2.13425e+02    1.70760e+01    4.80420e-06


DD  step 47454999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17712e+04    6.06371e+04    4.03152e+04    3.51160e+03   -9.57235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93888e+04    3.39417e+05    9.14053e+05   -5.65477e+04   -7.05432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90039e+04   -5.68234e+06    1.12960e+06   -4.55274e+06    7.47193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.13573e+02   -1.51684e+01    4.83326e-06


DD  step 47459999  vol min/aver 0.673  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22302e+04    6.09290e+04    4.03064e+04    3.69850e+03   -9.52332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92115e+04    3.38453e+05    9.17698e+05   -5.64025e+04   -7.05723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90601e+04   -5.68157e+06    1.13113e+06   -4.55044e+06    7.47316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.12480e+02   -9.79355e-01    4.84860e-06


DD  step 47464999  vol min/aver 0.708  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19182e+04    6.17191e+04    4.00636e+04    3.69559e+03   -9.51838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91657e+04    3.37453e+05    9.16630e+05   -5.64094e+04   -7.06023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91990e+04   -5.68632e+06    1.13149e+06   -4.55483e+06    7.47440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.12531e+02   -4.45874e+01    4.85888e-06


DD  step 47469999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.587
           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18683e+04    6.10099e+04    4.03480e+04    3.60480e+03   -9.58167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94695e+04    3.39288e+05    9.12800e+05   -5.64991e+04   -7.05562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93692e+04   -5.68395e+06    1.12966e+06   -4.55429e+06    7.47568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.13207e+02   -3.77616e+01    4.90618e-06


DD  step 47474999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21608e+04    6.11582e+04    4.02361e+04    3.66073e+03   -9.39396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90896e+04    3.38356e+05    9.15082e+05   -5.64239e+04   -7.05397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94487e+04   -5.68060e+06    1.13019e+06   -4.55041e+06    7.47701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.12641e+02   -3.91039e+01    4.84745e-06


DD  step 47479999  vol min/aver 0.702  load imb.: force  4.0%  pme mesh/force 0.590
           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23181e+04    6.09843e+04    4.00888e+04    3.60471e+03   -9.65735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94530e+04    3.37542e+05    9.15861e+05   -5.64501e+04   -7.05814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94864e+04   -5.68491e+06    1.13169e+06   -4.55322e+06    7.47823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.12838e+02    5.45441e+00    4.89852e-06


DD  step 47484999  vol min/aver 0.684  load imb.: force  4.5%  pme mesh/force 0.605
           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15484e+04    6.12242e+04    4.06629e+04    3.66023e+03   -9.66190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92641e+04    3.37934e+05    9.17469e+05   -5.64791e+04   -7.05911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90760e+04   -5.68441e+06    1.13227e+06   -4.55215e+06    7.47949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.13056e+02    2.03844e+01    4.87668e-06


DD  step 47489999  vol min/aver 0.671  load imb.: force  4.1%  pme mesh/force 0.604
           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17441e+04    6.09599e+04    4.02924e+04    3.56334e+03   -9.43518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91853e+04    3.38514e+05    9.16356e+05   -5.65200e+04   -7.05877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96291e+04   -5.68449e+06    1.13124e+06   -4.55325e+06    7.48076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.13365e+02    1.35994e+01    4.83303e-06


DD  step 47494999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20874e+04    6.02204e+04    4.02190e+04    3.60346e+03   -9.69659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94628e+04    3.38958e+05    9.17110e+05   -5.65577e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91981e+04   -5.68698e+06    1.13278e+06   -4.55420e+06    7.48196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.13649e+02    3.83796e+01    4.91722e-06


DD  step 47499999  vol min/aver 0.684  load imb.: force  2.7%  pme mesh/force 0.571
           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16623e+04    6.06930e+04    4.01570e+04    3.64604e+03   -9.57778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94143e+04    3.38923e+05    9.13743e+05   -5.65355e+04   -7.05739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88263e+04   -5.68644e+06    1.13082e+06   -4.55562e+06    7.48326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.13482e+02   -3.86245e+01    4.92972e-06


DD  step 47504999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.584
           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20168e+04    6.16925e+04    4.04190e+04    3.64275e+03   -9.68850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89968e+04    3.37839e+05    9.17967e+05   -5.64522e+04   -7.05773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91972e+04   -5.68210e+06    1.12965e+06   -4.55245e+06    7.48456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.12853e+02   -7.01305e+00    4.76171e-06


DD  step 47509999  vol min/aver 0.674  load imb.: force  3.5%  pme mesh/force 0.583
           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19815e+04    6.05272e+04    4.03501e+04    3.77451e+03   -9.62550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92530e+04    3.39019e+05    9.16592e+05   -5.64926e+04   -7.05489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91567e+04   -5.68036e+06    1.12919e+06   -4.55117e+06    7.48577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.13158e+02   -2.25314e+00    4.89064e-06


DD  step 47514999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.579
           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24651e+04    6.16917e+04    4.02691e+04    3.64344e+03   -9.66513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90167e+04    3.38928e+05    9.16954e+05   -5.64463e+04   -7.05531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95912e+04   -5.67886e+06    1.13574e+06   -4.54312e+06    7.48711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11330e+02   -2.12809e+02    2.18140e-01    4.86400e-06


DD  step 47519999  vol min/aver 0.681  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21643e+04    6.06687e+04    4.02974e+04    3.59232e+03   -9.52662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92353e+04    3.38832e+05    9.16883e+05   -5.65004e+04   -7.06272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88609e+04   -5.68822e+06    1.12979e+06   -4.55843e+06    7.48834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.13217e+02   -1.36713e+01    4.84263e-06


DD  step 47524999  vol min/aver 0.691  load imb.: force  4.1%  pme mesh/force 0.586
           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21523e+04    6.07343e+04    4.02901e+04    3.52825e+03   -9.60905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91267e+04    3.39154e+05    9.19477e+05   -5.64653e+04   -7.05782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94244e+04   -5.68001e+06    1.12964e+06   -4.55037e+06    7.48958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.12952e+02    3.71498e+01    4.85937e-06


DD  step 47529999  vol min/aver 0.693  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18408e+04    6.09949e+04    4.02448e+04    3.47452e+03   -9.62859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93779e+04    3.39231e+05    9.16936e+05   -5.64467e+04   -7.05550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90457e+04   -5.68043e+06    1.13124e+06   -4.54919e+06    7.49080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.12812e+02    4.93411e+01    4.88980e-06


DD  step 47534999  vol min/aver 0.713  load imb.: force  3.8%  pme mesh/force 0.578
           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18279e+04    6.02240e+04    4.04985e+04    3.50387e+03   -9.53987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94163e+04    3.39342e+05    9.14892e+05   -5.64773e+04   -7.06009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96367e+04   -5.68677e+06    1.13214e+06   -4.55463e+06    7.49205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.13043e+02   -1.65639e+01    4.84513e-06


DD  step 47539999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17160e+04    6.13560e+04    3.99780e+04    3.67098e+03   -9.78539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94060e+04    3.38337e+05    9.16438e+05   -5.65171e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90671e+04   -5.68923e+06    1.12943e+06   -4.55980e+06    7.49334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.13343e+02    1.64562e+01    4.91686e-06


DD  step 47544999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17153e+04    6.05580e+04    4.01780e+04    3.57335e+03   -9.59509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94255e+04    3.39579e+05    9.19264e+05   -5.64856e+04   -7.06442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91217e+04   -5.68708e+06    1.13139e+06   -4.55569e+06    7.49459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.13105e+02    4.95494e+01    4.74699e-06


DD  step 47549999  vol min/aver 0.684  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20125e+04    6.10099e+04    4.01496e+04    3.61694e+03   -9.56516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93666e+04    3.39548e+05    9.19800e+05   -5.65261e+04   -7.06416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91759e+04   -5.68557e+06    1.13352e+06   -4.55205e+06    7.49587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.13410e+02    4.45638e+01    4.91097e-06


DD  step 47554999  vol min/aver 0.694  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20049e+04    6.04150e+04    4.05188e+04    3.59621e+03   -9.61090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93952e+04    3.39592e+05    9.14124e+05   -5.64728e+04   -7.05760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94249e+04   -5.68461e+06    1.12947e+06   -4.55514e+06    7.49716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.13008e+02   -1.02086e+01    4.78754e-06


DD  step 47559999  vol min/aver 0.698  load imb.: force  4.9%  pme mesh/force 0.606
           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19006e+04    6.11212e+04    4.03516e+04    3.68956e+03   -9.59242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92408e+04    3.39086e+05    9.16237e+05   -5.64361e+04   -7.05569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96198e+04   -5.68047e+06    1.12916e+06   -4.55131e+06    7.49840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.12732e+02    2.62652e+01    4.75258e-06


DD  step 47564999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.589
           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14786e+04    6.09098e+04    4.02319e+04    3.60580e+03   -9.60875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94428e+04    3.39170e+05    9.15097e+05   -5.64412e+04   -7.05883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91369e+04   -5.68581e+06    1.12905e+06   -4.55676e+06    7.49970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.12771e+02   -5.54291e+00    4.82936e-06


DD  step 47569999  vol min/aver 0.694  load imb.: force  3.0%  pme mesh/force 0.574
           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16798e+04    6.09278e+04    4.01305e+04    3.63466e+03   -9.50630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95064e+04    3.39107e+05    9.16202e+05   -5.64964e+04   -7.05911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93141e+04   -5.68461e+06    1.12948e+06   -4.55513e+06    7.50101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.13187e+02    2.58665e+01    4.85924e-06


DD  step 47574999  vol min/aver 0.688  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15554e+04    6.09475e+04    4.03487e+04    3.70418e+03   -9.47607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93406e+04    3.39163e+05    9.18369e+05   -5.65001e+04   -7.06356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94876e+04   -5.68662e+06    1.13280e+06   -4.55382e+06    7.50225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.13215e+02    2.89368e+01    4.82291e-06


DD  step 47579999  vol min/aver 0.691  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21079e+04    6.02877e+04    4.04170e+04    3.70383e+03   -9.56562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93587e+04    3.39696e+05    9.18470e+05   -5.64531e+04   -7.06090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90733e+04   -5.68381e+06    1.13158e+06   -4.55223e+06    7.50350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.12860e+02    3.22052e+00    4.85027e-06


DD  step 47584999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.593
           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17067e+04    6.12579e+04    3.98581e+04    3.73987e+03   -9.49302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92447e+04    3.39020e+05    9.18897e+05   -5.65143e+04   -7.06397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92595e+04   -5.68700e+06    1.13237e+06   -4.55462e+06    7.50477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.13321e+02    5.24534e+01    4.86632e-06


DD  step 47589999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.584
           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16042e+04    6.09969e+04    4.03971e+04    3.63780e+03   -9.53915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92699e+04    3.39013e+05    9.20913e+05   -5.64306e+04   -7.06468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92360e+04   -5.68559e+06    1.13008e+06   -4.55551e+06    7.50597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.12691e+02    2.11110e+01    4.83111e-06


DD  step 47594999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.591
           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19328e+04    6.09188e+04    4.04658e+04    3.52491e+03   -9.69064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91154e+04    3.38597e+05    9.17719e+05   -5.64821e+04   -7.05888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92822e+04   -5.68350e+06    1.12983e+06   -4.55367e+06    7.50722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.13079e+02    3.75801e+00    4.80283e-06


DD  step 47599999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.576
           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17725e+04    6.08323e+04    4.03702e+04    3.77034e+03   -9.84817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93812e+04    3.38531e+05    9.18633e+05   -5.64798e+04   -7.06144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89748e+04   -5.68551e+06    1.12578e+06   -4.55973e+06    7.50856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08600e+02   -2.13061e+02    3.24055e+01    4.77299e-06


DD  step 47604999  vol min/aver 0.673  load imb.: force  4.1%  pme mesh/force 0.597
           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15652e+04    6.05487e+04    4.03374e+04    3.64579e+03   -9.62010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91352e+04    3.38803e+05    9.16762e+05   -5.65533e+04   -7.06346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95790e+04   -5.68925e+06    1.12941e+06   -4.55984e+06    7.50970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.13615e+02    1.93169e+01    4.78450e-06


DD  step 47609999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21141e+04    6.15427e+04    4.03925e+04    3.50012e+03   -9.65601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92059e+04    3.39248e+05    9.15262e+05   -5.64693e+04   -7.05410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94806e+04   -5.67948e+06    1.13159e+06   -4.54789e+06    7.51109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.12983e+02    2.47038e+01    4.81288e-06


DD  step 47614999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.599
           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17644e+04    6.11601e+04    4.04447e+04    3.58486e+03   -9.61962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94587e+04    3.39734e+05    9.14424e+05   -5.64576e+04   -7.05472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90091e+04   -5.68122e+06    1.13203e+06   -4.54919e+06    7.51229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.12894e+02    2.99043e+01    4.80572e-06

Writing checkpoint, step 47618150 at Mon Jan 16 20:49:29 2023



DD  step 47619999  vol min/aver 0.687  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20395e+04    6.15492e+04    4.01537e+04    3.56924e+03   -9.64129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92293e+04    3.37525e+05    9.13847e+05   -5.64353e+04   -7.05467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89608e+04   -5.68387e+06    1.13110e+06   -4.55277e+06    7.51358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.12726e+02   -4.56625e+01    4.80332e-06


DD  step 47624999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21596e+04    6.08974e+04    4.05704e+04    3.61534e+03   -9.56092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91918e+04    3.39556e+05    9.14950e+05   -5.64567e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94301e+04   -5.68400e+06    1.13231e+06   -4.55169e+06    7.51489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.12887e+02   -3.02020e+01    4.77793e-06


DD  step 47629999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.592
           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15211e+04    6.09008e+04    4.04053e+04    3.56456e+03   -9.66441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92761e+04    3.38823e+05    9.20080e+05   -5.64697e+04   -7.06035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90826e+04   -5.68283e+06    1.13204e+06   -4.55079e+06    7.51616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.12986e+02    8.62949e+01    4.79575e-06


DD  step 47634999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.574
           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23113e+04    6.04208e+04    4.03772e+04    3.64815e+03   -9.69838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91819e+04    3.38495e+05    9.12999e+05   -5.63902e+04   -7.04981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.97252e+04   -5.67874e+06    1.13272e+06   -4.54601e+06    7.51737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.12387e+02   -5.11056e+01    4.77837e-06


DD  step 47639999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.581
           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19117e+04    6.12672e+04    4.00922e+04    3.64115e+03   -9.45542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94349e+04    3.38918e+05    9.17875e+05   -5.65216e+04   -7.06243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92169e+04   -5.68605e+06    1.13091e+06   -4.55514e+06    7.51868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.13377e+02    2.89996e+01    4.83151e-06


DD  step 47644999  vol min/aver 0.686  load imb.: force  3.8%  pme mesh/force 0.592
           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17147e+04    6.12757e+04    4.05371e+04    3.65476e+03   -9.68426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93826e+04    3.39568e+05    9.17574e+05   -5.63705e+04   -7.06034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95044e+04   -5.68319e+06    1.12955e+06   -4.55364e+06    7.51993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.12238e+02   -1.56873e+01    4.80355e-06


DD  step 47649999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.584
           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19230e+04    6.06538e+04    4.07526e+04    3.71881e+03   -9.57775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93473e+04    3.38793e+05    9.15569e+05   -5.64109e+04   -7.05786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95172e+04   -5.68357e+06    1.13371e+06   -4.54986e+06    7.52115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10774e+02   -2.12543e+02   -1.93335e+01    4.77989e-06


DD  step 47654999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19128e+04    6.07988e+04    4.07330e+04    3.74343e+03   -9.79071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91550e+04    3.38574e+05    9.12989e+05   -5.64035e+04   -7.05173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90729e+04   -5.68095e+06    1.13020e+06   -4.55075e+06    7.52244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.12487e+02   -4.26540e+01    4.75576e-06


DD  step 47659999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21000e+04    6.07020e+04    4.04414e+04    3.62369e+03   -9.61851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93728e+04    3.38863e+05    9.22299e+05   -5.64965e+04   -7.06614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94090e+04   -5.68544e+06    1.13055e+06   -4.55490e+06    7.52370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.13188e+02    8.24794e+01    4.77339e-06


DD  step 47664999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.594
           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16016e+04    6.10870e+04    4.05161e+04    3.58946e+03   -9.51165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92561e+04    3.39084e+05    9.14548e+05   -5.64604e+04   -7.05698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92248e+04   -5.68405e+06    1.13344e+06   -4.55061e+06    7.52493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10698e+02   -2.12916e+02   -3.21264e+01    4.76447e-06


DD  step 47669999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20723e+04    6.07243e+04    4.03842e+04    3.51320e+03   -9.38570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93078e+04    3.39208e+05    9.16197e+05   -5.64564e+04   -7.05610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93736e+04   -5.68116e+06    1.13295e+06   -4.54821e+06    7.52620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.12885e+02   -2.56229e+01    4.74881e-06


DD  step 47674999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20971e+04    6.04982e+04    4.05559e+04    3.65762e+03   -9.56828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91511e+04    3.39094e+05    9.16264e+05   -5.65441e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91990e+04   -5.68395e+06    1.13243e+06   -4.55151e+06    7.52743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.13546e+02   -1.62208e+01    4.79127e-06


DD  step 47679999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15161e+04    6.11644e+04    4.01322e+04    3.66924e+03   -9.40385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92977e+04    3.38815e+05    9.18488e+05   -5.64660e+04   -7.06238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93959e+04   -5.68578e+06    1.12900e+06   -4.55677e+06    7.52872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.12958e+02    2.14840e+01    4.77524e-06


DD  step 47684999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17462e+04    6.14825e+04    4.07467e+04    3.66483e+03   -9.70317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94451e+04    3.37992e+05    9.10022e+05   -5.64077e+04   -7.04874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94081e+04   -5.68034e+06    1.13062e+06   -4.54972e+06    7.53002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.12518e+02   -9.07633e+01    4.75641e-06


DD  step 47689999  vol min/aver 0.674  load imb.: force  2.6%  pme mesh/force 0.591
           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19925e+04    6.11560e+04    4.06734e+04    3.79427e+03   -9.82792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90741e+04    3.38868e+05    9.13172e+05   -5.64139e+04   -7.05404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89161e+04   -5.68264e+06    1.13289e+06   -4.54975e+06    7.53121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.12566e+02   -5.42861e+01    4.72938e-06


DD  step 47694999  vol min/aver 0.675  load imb.: force  2.7%  pme mesh/force 0.590
           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20103e+04    6.05154e+04    4.02045e+04    3.64669e+03   -9.53038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94788e+04    3.38479e+05    9.19799e+05   -5.64544e+04   -7.06509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91569e+04   -5.68779e+06    1.13215e+06   -4.55564e+06    7.53252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.12870e+02    4.64018e+01    4.80153e-06


DD  step 47699999  vol min/aver 0.685  load imb.: force  2.8%  pme mesh/force 0.593
           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20404e+04    6.07320e+04    4.03176e+04    3.61873e+03   -9.46969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89899e+04    3.38027e+05    9.10412e+05   -5.64904e+04   -7.05349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88256e+04   -5.68648e+06    1.12947e+06   -4.55701e+06    7.53368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.13141e+02   -8.67939e+01    4.77180e-06


DD  step 47704999  vol min/aver 0.678  load imb.: force  2.4%  pme mesh/force 0.579
           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20518e+04    6.06795e+04    4.07871e+04    3.63845e+03   -9.64079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92128e+04    3.38034e+05    9.17782e+05   -5.65631e+04   -7.06117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93522e+04   -5.68584e+06    1.13149e+06   -4.55435e+06    7.53502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.13690e+02    1.14250e+01    4.78088e-06


DD  step 47709999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.586
           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19227e+04    6.10463e+04    4.09761e+04    3.76880e+03   -9.35858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92648e+04    3.38590e+05    9.14140e+05   -5.65147e+04   -7.05568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91688e+04   -5.68268e+06    1.13156e+06   -4.55112e+06    7.53634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.13325e+02   -3.67281e+01    4.65467e-06


DD  step 47714999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16730e+04    6.11052e+04    4.00272e+04    3.64837e+03   -9.50358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91620e+04    3.38474e+05    9.11681e+05   -5.63824e+04   -7.05078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91228e+04   -5.68177e+06    1.13216e+06   -4.54961e+06    7.53754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.12328e+02   -6.34688e+01    4.79910e-06


DD  step 47719999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20667e+04    6.08732e+04    4.01985e+04    3.67018e+03   -9.48519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90437e+04    3.38876e+05    9.17757e+05   -5.64990e+04   -7.05744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92985e+04   -5.68164e+06    1.13021e+06   -4.55143e+06    7.53884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.13207e+02    5.28409e+00    4.73769e-06


DD  step 47724999  vol min/aver 0.663  load imb.: force  3.2%  pme mesh/force 0.590
           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20739e+04    6.11384e+04    4.05120e+04    3.53113e+03   -9.69125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92821e+04    3.39216e+05    9.13786e+05   -5.63930e+04   -7.05395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94016e+04   -5.68109e+06    1.13274e+06   -4.54836e+06    7.54008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10506e+02   -2.12408e+02   -2.90428e+01    4.75740e-06


DD  step 47729999  vol min/aver 0.674  load imb.: force  3.5%  pme mesh/force 0.571
           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17352e+04    6.11920e+04    4.04189e+04    3.73925e+03   -9.57060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92629e+04    3.38258e+05    9.15706e+05   -5.64618e+04   -7.05742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91790e+04   -5.68396e+06    1.13149e+06   -4.55246e+06    7.54137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.12926e+02   -4.86919e+00    4.83996e-06


DD  step 47734999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19123e+04    6.04814e+04    4.04784e+04    3.67922e+03   -9.49808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92900e+04    3.38762e+05    9.15537e+05   -5.64180e+04   -7.05360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93230e+04   -5.68005e+06    1.13075e+06   -4.54930e+06    7.54262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.12596e+02    5.84085e+00    4.76846e-06


DD  step 47739999  vol min/aver 0.662  load imb.: force  3.8%  pme mesh/force 0.577
           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19413e+04    6.03282e+04    4.05135e+04    3.68939e+03   -9.51151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92132e+04    3.39658e+05    9.20425e+05   -5.64329e+04   -7.06194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90812e+04   -5.68304e+06    1.12987e+06   -4.55316e+06    7.54389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.12709e+02    4.14651e+01    4.72680e-06


DD  step 47744999  vol min/aver 0.676  load imb.: force  3.3%  pme mesh/force 0.598
           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16870e+04    6.11392e+04    4.04814e+04    3.59426e+03   -9.52829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94169e+04    3.38717e+05    9.18274e+05   -5.65245e+04   -7.06083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90331e+04   -5.68454e+06    1.13122e+06   -4.55332e+06    7.54520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.13398e+02    6.33673e+01    4.80659e-06


DD  step 47749999  vol min/aver 0.666  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18715e+04    6.05085e+04    4.06668e+04    3.68502e+03   -9.81378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91931e+04    3.38825e+05    9.15527e+05   -5.63699e+04   -7.05445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94869e+04   -5.68087e+06    1.12986e+06   -4.55100e+06    7.54641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.12234e+02   -2.54162e+01    4.80145e-06


DD  step 47754999  vol min/aver 0.638  load imb.: force  3.0%  pme mesh/force 0.566
           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19263e+04    6.05694e+04    4.03514e+04    3.67252e+03   -9.47953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96270e+04    3.39231e+05    9.13437e+05   -5.65084e+04   -7.05752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89107e+04   -5.68578e+06    1.13183e+06   -4.55395e+06    7.54764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.13277e+02    3.09084e+00    4.76083e-06


DD  step 47759999  vol min/aver 0.667  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15605e+04    6.07055e+04    3.97722e+04    3.52519e+03   -9.39703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93306e+04    3.39435e+05    9.19616e+05   -5.64310e+04   -7.06586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91813e+04   -5.68856e+06    1.13140e+06   -4.55716e+06    7.54889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.12694e+02    2.72464e+00    4.70076e-06


DD  step 47764999  vol min/aver 0.671  load imb.: force  3.2%  pme mesh/force 0.597
           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17942e+04    6.06001e+04    4.05544e+04    3.69202e+03   -9.51492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92494e+04    3.39713e+05    9.18187e+05   -5.64654e+04   -7.06145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92019e+04   -5.68444e+06    1.13026e+06   -4.55418e+06    7.55025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.12953e+02    2.66892e+01    4.71996e-06


DD  step 47769999  vol min/aver 0.647  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22546e+04    6.13203e+04    4.02562e+04    3.56766e+03   -9.44118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92047e+04    3.37973e+05    9.17943e+05   -5.64498e+04   -7.06086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90256e+04   -5.68521e+06    1.13218e+06   -4.55303e+06    7.55151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.12835e+02   -8.42268e+00    4.79369e-06


DD  step 47774999  vol min/aver 0.656  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23880e+04    6.06841e+04    4.03010e+04    3.68295e+03   -9.52207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93254e+04    3.38556e+05    9.12909e+05   -5.64438e+04   -7.05395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90471e+04   -5.68302e+06    1.13191e+06   -4.55111e+06    7.55276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.12790e+02   -5.73977e+01    4.75359e-06


DD  step 47779999  vol min/aver 0.668  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19355e+04    6.11149e+04    4.02072e+04    3.56802e+03   -9.40796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91899e+04    3.38499e+05    9.17616e+05   -5.65068e+04   -7.05903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92043e+04   -5.68361e+06    1.13019e+06   -4.55342e+06    7.55408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.13265e+02    1.53839e+01    4.81164e-06


DD  step 47784999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.590
           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14228e+04    6.13015e+04    4.03533e+04    3.44289e+03   -9.40171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92906e+04    3.39277e+05    9.19139e+05   -5.64750e+04   -7.06559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90149e+04   -5.68823e+06    1.13216e+06   -4.55607e+06    7.55528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10348e+02   -2.13026e+02    4.87450e+01    4.75569e-06


DD  step 47789999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23556e+04    6.12694e+04    4.06117e+04    3.70076e+03   -9.35345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92363e+04    3.38746e+05    9.17619e+05   -5.65120e+04   -7.05771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94536e+04   -5.68058e+06    1.13109e+06   -4.54949e+06    7.55655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.13304e+02    2.86213e+01    4.81613e-06

Writing checkpoint, step 47794000 at Mon Jan 16 21:04:29 2023



DD  step 47794999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.600
           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18544e+04    6.09421e+04    4.04267e+04    3.55019e+03   -9.54748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93287e+04    3.38839e+05    9.16516e+05   -5.64781e+04   -7.06266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93048e+04   -5.68792e+06    1.12827e+06   -4.55965e+06    7.55782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.13049e+02   -4.29380e+01    4.69863e-06


DD  step 47799999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.603
           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22489e+04    6.15894e+04    4.04970e+04    3.58503e+03   -9.56325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92254e+04    3.37967e+05    9.16776e+05   -5.65132e+04   -7.05455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93351e+04   -5.67940e+06    1.13217e+06   -4.54723e+06    7.55904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.13313e+02    2.61467e+01    4.80832e-06


DD  step 47804999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22068e+04    6.10857e+04    4.03992e+04    3.56436e+03   -9.58344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94347e+04    3.38536e+05    9.19388e+05   -5.64510e+04   -7.05782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91484e+04   -5.68009e+06    1.13411e+06   -4.54597e+06    7.56032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.12844e+02    6.70962e+01    4.85826e-06


DD  step 47809999  vol min/aver 0.671  load imb.: force  2.7%  pme mesh/force 0.603
           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16889e+04    6.08629e+04    4.03718e+04    3.53169e+03   -9.48972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92606e+04    3.39109e+05    9.15821e+05   -5.63794e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94848e+04   -5.68732e+06    1.12976e+06   -4.55756e+06    7.56155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.12306e+02   -4.29172e+01    4.83116e-06


DD  step 47814999  vol min/aver 0.657  load imb.: force  4.9%  pme mesh/force 0.605
           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22016e+04    6.12559e+04    4.04840e+04    3.58854e+03   -9.37439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91837e+04    3.38252e+05    9.16942e+05   -5.64804e+04   -7.05690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95536e+04   -5.68130e+06    1.13424e+06   -4.54706e+06    7.56280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10918e+02   -2.13066e+02    5.09081e+00    4.80573e-06


DD  step 47819999  vol min/aver 0.663  load imb.: force  4.4%  pme mesh/force 0.591
           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21652e+04    6.13284e+04    4.05669e+04    3.58304e+03   -9.66312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90416e+04    3.39149e+05    9.15172e+05   -5.65089e+04   -7.05843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95619e+04   -5.68404e+06    1.13147e+06   -4.55257e+06    7.56414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.13281e+02   -8.62325e+00    4.73329e-06


DD  step 47824999  vol min/aver 0.622  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14207e+04    6.04513e+04    4.02734e+04    3.51600e+03   -9.37164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92904e+04    3.38962e+05    9.18306e+05   -5.64613e+04   -7.06291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91705e+04   -5.68736e+06    1.13173e+06   -4.55563e+06    7.56528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.12922e+02    5.61656e+00    4.76334e-06


DD  step 47829999  vol min/aver 0.667  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    6.15644e+04    4.04340e+04    3.60894e+03   -9.59174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90955e+04    3.38140e+05    9.15014e+05   -5.65084e+04   -7.05518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88303e+04   -5.68282e+06    1.12893e+06   -4.55389e+06    7.56661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.13277e+02   -1.20285e+01    4.76001e-06


DD  step 47834999  vol min/aver 0.669  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16717e+04    6.05130e+04    4.09693e+04    3.62446e+03   -9.71293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93059e+04    3.39297e+05    9.16704e+05   -5.64336e+04   -7.06010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95403e+04   -5.68462e+06    1.12987e+06   -4.55475e+06    7.56784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.12713e+02   -1.71283e+01    4.81956e-06


DD  step 47839999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17226e+04    6.06261e+04    4.04361e+04    3.74678e+03   -9.54953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94958e+04    3.39543e+05    9.15912e+05   -5.64854e+04   -7.05981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90869e+04   -5.68527e+06    1.13222e+06   -4.55306e+06    7.56909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.13104e+02    3.62002e+01    4.78747e-06


DD  step 47844999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.585
           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20755e+04    6.10387e+04    4.06914e+04    3.61795e+03   -9.80595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93451e+04    3.39141e+05    9.15834e+05   -5.64437e+04   -7.05124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94518e+04   -5.67629e+06    1.12910e+06   -4.54720e+06    7.57036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.12790e+02    1.45617e+01    4.87900e-06


DD  step 47849999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.582
           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17522e+04    6.16052e+04    4.05525e+04    3.61378e+03   -9.61334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93981e+04    3.38195e+05    9.10946e+05   -5.64898e+04   -7.04826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93824e+04   -5.67891e+06    1.13030e+06   -4.54861e+06    7.57166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.13137e+02   -1.55156e+01    4.72162e-06


DD  step 47854999  vol min/aver 0.683  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24261e+04    6.08601e+04    4.01663e+04    3.58083e+03   -9.52847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93292e+04    3.39721e+05    9.13791e+05   -5.64924e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92831e+04   -5.68454e+06    1.13257e+06   -4.55197e+06    7.57280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.13156e+02   -3.63213e+01    4.88902e-06


DD  step 47859999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.589
           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16392e+04    6.05227e+04    4.01919e+04    3.59878e+03   -9.48999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93544e+04    3.39164e+05    9.16486e+05   -5.65539e+04   -7.05919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89482e+04   -5.68533e+06    1.13184e+06   -4.55349e+06    7.57410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.13620e+02    5.31438e+01    4.84494e-06


DD  step 47864999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16240e+04    6.07642e+04    4.03168e+04    3.60926e+03   -9.55231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92738e+04    3.38539e+05    9.16121e+05   -5.64641e+04   -7.05681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91097e+04   -5.68346e+06    1.13179e+06   -4.55167e+06    7.57533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.12943e+02    7.88345e+00    4.80819e-06


DD  step 47869999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.584
           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21482e+04    6.06441e+04    4.04033e+04    3.55436e+03   -9.65628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91646e+04    3.38553e+05    9.14302e+05   -5.64107e+04   -7.05926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93827e+04   -5.68717e+06    1.12750e+06   -4.55967e+06    7.57664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09072e+02   -2.12541e+02   -7.96248e+01    4.67841e-06


DD  step 47874999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.609
           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18938e+04    6.08298e+04    4.02134e+04    3.62767e+03   -9.59279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94492e+04    3.38294e+05    9.14174e+05   -5.64377e+04   -7.05656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90947e+04   -5.68502e+06    1.13149e+06   -4.55353e+06    7.57783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.12744e+02   -3.01875e+01    4.86533e-06


DD  step 47879999  vol min/aver 0.663  load imb.: force  4.4%  pme mesh/force 0.593
           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20851e+04    6.17530e+04    4.01020e+04    3.67669e+03   -9.38214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93621e+04    3.38811e+05    9.17151e+05   -5.65172e+04   -7.05706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91946e+04   -5.68083e+06    1.13231e+06   -4.54852e+06    7.57923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.13343e+02    3.58496e+01    4.77056e-06


DD  step 47884999  vol min/aver 0.674  load imb.: force  3.1%  pme mesh/force 0.601
           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20835e+04    6.03430e+04    4.03524e+04    3.57853e+03   -9.49238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92304e+04    3.38719e+05    9.20361e+05   -5.65023e+04   -7.06205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89675e+04   -5.68441e+06    1.13109e+06   -4.55332e+06    7.58038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.13231e+02    6.52002e+01    4.85634e-06


DD  step 47889999  vol min/aver 0.705  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20026e+04    6.13201e+04    4.03238e+04    3.71362e+03   -9.44916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94264e+04    3.39309e+05    9.16517e+05   -5.65325e+04   -7.05674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91097e+04   -5.68100e+06    1.13185e+06   -4.54915e+06    7.58175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.13459e+02    2.72635e+01    4.78111e-06


DD  step 47894999  vol min/aver 0.686  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21704e+04    6.11916e+04    4.03387e+04    3.64214e+03   -9.61441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91960e+04    3.38938e+05    9.13730e+05   -5.64308e+04   -7.04834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95018e+04   -5.67567e+06    1.12934e+06   -4.54634e+06    7.58290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.12692e+02   -3.60648e+01    4.86722e-06


DD  step 47899999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.576
           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19542e+04    6.01643e+04    4.03709e+04    3.67273e+03   -9.55739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95041e+04    3.39719e+05    9.18282e+05   -5.65485e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90167e+04   -5.68632e+06    1.13194e+06   -4.55438e+06    7.58411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.13579e+02    7.12294e+01    4.88126e-06


DD  step 47904999  vol min/aver 0.668  load imb.: force  3.6%  pme mesh/force 0.596
           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18615e+04    6.08040e+04    4.03129e+04    3.65202e+03   -9.39036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92844e+04    3.39477e+05    9.14199e+05   -5.64470e+04   -7.05334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91608e+04   -5.68042e+06    1.13275e+06   -4.54767e+06    7.58536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.12814e+02   -2.10804e+01    4.86828e-06


DD  step 47909999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.591
           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18922e+04    6.13018e+04    4.02375e+04    3.51434e+03   -9.61389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93646e+04    3.39560e+05    9.14807e+05   -5.63786e+04   -7.05125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91567e+04   -5.67741e+06    1.12908e+06   -4.54833e+06    7.58667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.12299e+02    2.45023e+00    4.77074e-06


DD  step 47914999  vol min/aver 0.684  load imb.: force  3.3%  pme mesh/force 0.601
           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20378e+04    6.12988e+04    4.02139e+04    3.56991e+03   -9.41153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92264e+04    3.39189e+05    9.19721e+05   -5.64492e+04   -7.05903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90783e+04   -5.68055e+06    1.13068e+06   -4.54987e+06    7.58798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.12831e+02    4.85081e+01    4.82008e-06


DD  step 47919999  vol min/aver 0.703  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21573e+04    6.08092e+04    4.00918e+04    3.67411e+03   -9.56841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90151e+04    3.39371e+05    9.15764e+05   -5.65313e+04   -7.06058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93607e+04   -5.68644e+06    1.12988e+06   -4.55655e+06    7.58924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.13450e+02   -4.80983e+01    4.74572e-06


DD  step 47924999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18146e+04    6.18808e+04    4.03326e+04    3.69606e+03   -9.61449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91944e+04    3.39711e+05    9.18831e+05   -5.64834e+04   -7.06064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93310e+04   -5.68195e+06    1.13365e+06   -4.54830e+06    7.59047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10756e+02   -2.13088e+02    3.68575e+01    4.75867e-06


DD  step 47929999  vol min/aver 0.690  load imb.: force  5.1%  pme mesh/force 0.596
           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18760e+04    6.04048e+04    4.03244e+04    3.72053e+03   -9.52155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92856e+04    3.39192e+05    9.16514e+05   -5.64194e+04   -7.05937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94530e+04   -5.68454e+06    1.13091e+06   -4.55363e+06    7.59166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.12607e+02    2.49568e+01    4.90692e-06


DD  step 47934999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18099e+04    6.05699e+04    4.02940e+04    3.66048e+03   -9.49593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93565e+04    3.38706e+05    9.16897e+05   -5.64979e+04   -7.05919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91211e+04   -5.68477e+06    1.12926e+06   -4.55551e+06    7.59296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09553e+02   -2.13198e+02   -1.18679e+01    4.80434e-06


DD  step 47939999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19650e+04    6.06965e+04    4.03976e+04    3.71530e+03   -9.33728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92654e+04    3.38451e+05    9.16923e+05   -5.64946e+04   -7.05999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90798e+04   -5.68533e+06    1.13002e+06   -4.55531e+06    7.59425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.13173e+02    1.52534e+00    4.87584e-06


DD  step 47944999  vol min/aver 0.716  load imb.: force  3.0%  pme mesh/force 0.575
           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19484e+04    6.06517e+04    4.03272e+04    3.60427e+03   -9.40325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93692e+04    3.39147e+05    9.14296e+05   -5.64156e+04   -7.05674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94128e+04   -5.68380e+06    1.13051e+06   -4.55329e+06    7.59550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.12578e+02   -4.19557e+01    4.86920e-06


DD  step 47949999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16855e+04    6.02603e+04    3.99486e+04    3.53298e+03   -9.49116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95005e+04    3.38996e+05    9.20539e+05   -5.64856e+04   -7.06542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91193e+04   -5.68782e+06    1.12523e+06   -4.56259e+06    7.59684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08449e+02   -2.13105e+02    7.18878e+01    4.78183e-06


DD  step 47954999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.587
           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20764e+04    6.09702e+04    4.00487e+04    3.65470e+03   -9.46321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92080e+04    3.38808e+05    9.16535e+05   -5.63930e+04   -7.05939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93129e+04   -5.68464e+06    1.13104e+06   -4.55359e+06    7.59810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.12408e+02   -4.95007e+01    4.77507e-06


DD  step 47959999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19514e+04    6.12109e+04    4.00065e+04    3.67678e+03   -9.51237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92138e+04    3.38928e+05    9.15173e+05   -5.64216e+04   -7.05234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93131e+04   -5.67880e+06    1.13372e+06   -4.54509e+06    7.59926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.12623e+02   -7.86900e+00    4.94718e-06


DD  step 47964999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16199e+04    6.14663e+04    4.01576e+04    3.60906e+03   -9.52328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94822e+04    3.39092e+05    9.18841e+05   -5.65003e+04   -7.06213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91072e+04   -5.68478e+06    1.13251e+06   -4.55227e+06    7.60058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.13216e+02    4.87255e+01    4.80809e-06


DD  step 47969999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.591
           Step           Time
       47970000    95940.00000

Writing checkpoint, step 47970000 at Mon Jan 16 21:19:29 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19381e+04    6.01047e+04    4.04488e+04    3.62802e+03   -9.51398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92176e+04    3.38847e+05    9.19545e+05   -5.64888e+04   -7.06433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89048e+04   -5.68770e+06    1.12926e+06   -4.55843e+06    7.60180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.13129e+02    3.66024e+01    4.81753e-06


DD  step 47974999  vol min/aver 0.689  load imb.: force  2.4%  pme mesh/force 0.597
           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21434e+04    6.13479e+04    4.01321e+04    3.69635e+03   -9.31205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93156e+04    3.39313e+05    9.21703e+05   -5.64585e+04   -7.06547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92115e+04   -5.68438e+06    1.13296e+06   -4.55142e+06    7.60310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10567e+02   -2.12901e+02    6.20461e+01    4.72767e-06


DD  step 47979999  vol min/aver 0.692  load imb.: force  2.5%  pme mesh/force 0.577
           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20093e+04    6.07312e+04    4.02854e+04    3.55762e+03   -9.57664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91167e+04    3.39108e+05    9.18074e+05   -5.64341e+04   -7.06062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93033e+04   -5.68444e+06    1.13015e+06   -4.55429e+06    7.60427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.12718e+02    1.14890e+01    4.81349e-06


DD  step 47984999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19764e+04    6.07926e+04    4.05820e+04    3.67912e+03   -9.69227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94348e+04    3.39833e+05    9.13508e+05   -5.65421e+04   -7.05489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89842e+04   -5.68234e+06    1.13460e+06   -4.54774e+06    7.60551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11017e+02   -2.13531e+02   -7.54181e+00    4.83699e-06


DD  step 47989999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19988e+04    6.16226e+04    4.08682e+04    3.73119e+03   -9.67773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93040e+04    3.37735e+05    9.20435e+05   -5.64544e+04   -7.05847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91700e+04   -5.67974e+06    1.13241e+06   -4.54733e+06    7.60680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.12870e+02    4.94912e+01    4.78599e-06


DD  step 47994999  vol min/aver 0.665  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20636e+04    6.03337e+04    4.03058e+04    3.69970e+03   -9.38068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95375e+04    3.39031e+05    9.19210e+05   -5.65060e+04   -7.05842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92233e+04   -5.68090e+06    1.13358e+06   -4.54732e+06    7.60801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10738e+02   -2.13259e+02    6.21940e+01    4.84571e-06


DD  step 47999999  vol min/aver 0.668  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16979e+04    6.09929e+04    4.05716e+04    3.66470e+03   -9.56202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94500e+04    3.39888e+05    9.20341e+05   -5.64633e+04   -7.06039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89737e+04   -5.68084e+06    1.13026e+06   -4.55058e+06    7.60925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.12938e+02    1.06595e+02    4.79387e-06


DD  step 48004999  vol min/aver 0.685  load imb.: force  2.5%  pme mesh/force 0.582
           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19919e+04    6.07242e+04    4.01544e+04    3.59454e+03   -9.48015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92864e+04    3.38727e+05    9.18862e+05   -5.65462e+04   -7.06372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91474e+04   -5.68726e+06    1.12948e+06   -4.55778e+06    7.61060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09614e+02   -2.13562e+02    1.97512e+01    4.80850e-06


DD  step 48009999  vol min/aver 0.674  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23191e+04    6.11231e+04    4.03482e+04    3.71218e+03   -9.73393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93219e+04    3.38029e+05    9.16244e+05   -5.64359e+04   -7.05514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93239e+04   -5.68089e+06    1.12982e+06   -4.55106e+06    7.61185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.12731e+02    1.17902e+01    4.84145e-06


DD  step 48014999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18819e+04    6.09492e+04    4.05157e+04    3.46292e+03   -9.24116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92246e+04    3.38434e+05    9.16761e+05   -5.65499e+04   -7.05962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89429e+04   -5.68524e+06    1.13300e+06   -4.55224e+06    7.61307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.13590e+02    5.74139e+01    4.76135e-06


DD  step 48019999  vol min/aver 0.669  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15275e+04    6.13256e+04    4.02984e+04    3.51534e+03   -9.46935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93654e+04    3.38481e+05    9.16089e+05   -5.64931e+04   -7.05639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89145e+04   -5.68284e+06    1.12903e+06   -4.55381e+06    7.61435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09489e+02   -2.13162e+02    6.38873e+00    4.81619e-06


DD  step 48024999  vol min/aver 0.685  load imb.: force  4.5%  pme mesh/force 0.594
           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17722e+04    6.11826e+04    4.04974e+04    3.53551e+03   -9.45897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96902e+04    3.38427e+05    9.15442e+05   -5.64591e+04   -7.05224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93142e+04   -5.67830e+06    1.13052e+06   -4.54778e+06    7.61567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.12905e+02    3.37707e+01    4.89781e-06


DD  step 48029999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.587
           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16920e+04    6.15100e+04    4.04364e+04    3.80884e+03   -9.60809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94154e+04    3.38998e+05    9.20330e+05   -5.64277e+04   -7.06040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94604e+04   -5.68078e+06    1.13238e+06   -4.54840e+06    7.61690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.12669e+02    8.29683e+01    4.85064e-06


DD  step 48034999  vol min/aver 0.686  load imb.: force  3.0%  pme mesh/force 0.597
           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17528e+04    6.05906e+04    4.01589e+04    3.67018e+03   -9.69210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92521e+04    3.39152e+05    9.12818e+05   -5.64203e+04   -7.05592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89652e+04   -5.68568e+06    1.12888e+06   -4.55680e+06    7.61809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.12613e+02   -7.06043e+01    4.84330e-06


DD  step 48039999  vol min/aver 0.680  load imb.: force  3.1%  pme mesh/force 0.594
           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21998e+04    6.18468e+04    4.00082e+04    3.48922e+03   -9.58268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94036e+04    3.38697e+05    9.17337e+05   -5.63940e+04   -7.05772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94868e+04   -5.68123e+06    1.13243e+06   -4.54880e+06    7.61939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.12416e+02    1.75251e+01    4.79293e-06


DD  step 48044999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.571
           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18301e+04    6.08443e+04    4.01014e+04    3.70102e+03   -9.63575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95683e+04    3.39006e+05    9.09681e+05   -5.64832e+04   -7.04941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90162e+04   -5.68178e+06    1.12805e+06   -4.55373e+06    7.62071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09221e+02   -2.13087e+02   -6.49655e+01    4.86140e-06


DD  step 48049999  vol min/aver 0.678  load imb.: force  3.7%  pme mesh/force 0.587
           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19317e+04    6.11785e+04    4.05030e+04    3.58160e+03   -9.58271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93990e+04    3.39142e+05    9.12914e+05   -5.64443e+04   -7.05692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92819e+04   -5.68502e+06    1.12949e+06   -4.55553e+06    7.62197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.12794e+02   -5.50547e+01    4.84722e-06


DD  step 48054999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19350e+04    6.09302e+04    4.04216e+04    3.83361e+03   -9.43326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91149e+04    3.39177e+05    9.16084e+05   -5.64615e+04   -7.05824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91027e+04   -5.68353e+06    1.13245e+06   -4.55109e+06    7.62320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.12924e+02   -2.04573e+01    4.80645e-06


DD  step 48059999  vol min/aver 0.676  load imb.: force  2.8%  pme mesh/force 0.594
           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14028e+04    6.10042e+04    4.02408e+04    3.72911e+03   -9.58110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90128e+04    3.39424e+05    9.19453e+05   -5.63968e+04   -7.06378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89621e+04   -5.68652e+06    1.12938e+06   -4.55715e+06    7.62443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.12436e+02   -1.02171e+01    4.87941e-06


DD  step 48064999  vol min/aver 0.700  load imb.: force  3.1%  pme mesh/force 0.593
           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21970e+04    6.09944e+04    4.03242e+04    3.75763e+03   -9.66236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93265e+04    3.39475e+05    9.20017e+05   -5.64556e+04   -7.05823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91408e+04   -5.67912e+06    1.13502e+06   -4.54409e+06    7.62562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11134e+02   -2.12879e+02    7.19124e+01    4.87455e-06


DD  step 48069999  vol min/aver 0.667  load imb.: force  4.4%  pme mesh/force 0.583
           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19132e+04    6.05074e+04    4.02143e+04    3.62480e+03   -9.69050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96058e+04    3.39166e+05    9.22012e+05   -5.64909e+04   -7.06810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90963e+04   -5.68814e+06    1.12979e+06   -4.55835e+06    7.62702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09699e+02   -2.13145e+02    4.86888e+01    4.82425e-06


DD  step 48074999  vol min/aver 0.666  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18187e+04    6.07369e+04    4.03274e+04    3.58304e+03   -9.52504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93186e+04    3.39304e+05    9.15706e+05   -5.64740e+04   -7.05719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91494e+04   -5.68324e+06    1.12968e+06   -4.55356e+06    7.62829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.13018e+02   -6.65497e+00    4.91079e-06


DD  step 48079999  vol min/aver 0.668  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21244e+04    6.08397e+04    4.04443e+04    3.59948e+03   -9.71128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93658e+04    3.38755e+05    9.17470e+05   -5.64007e+04   -7.06082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92143e+04   -5.68512e+06    1.13090e+06   -4.55422e+06    7.62947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.12466e+02   -1.85813e+01    4.77645e-06


DD  step 48084999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.580
           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15719e+04    6.05062e+04    4.02173e+04    3.84156e+03   -9.65346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94417e+04    3.39638e+05    9.17305e+05   -5.64473e+04   -7.06234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92274e+04   -5.68669e+06    1.13039e+06   -4.55630e+06    7.63070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.12817e+02    1.78865e+01    4.80600e-06


DD  step 48089999  vol min/aver 0.679  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14674e+04    6.04382e+04    4.00781e+04    3.48675e+03   -9.76790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92892e+04    3.39374e+05    9.16652e+05   -5.65266e+04   -7.06311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92946e+04   -5.68932e+06    1.12675e+06   -4.56257e+06    7.63192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08866e+02   -2.13414e+02    2.52596e+01    4.91018e-06


DD  step 48094999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17589e+04    6.10181e+04    4.01612e+04    3.68035e+03   -9.63994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91169e+04    3.39080e+05    9.14646e+05   -5.64553e+04   -7.05415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91520e+04   -5.68164e+06    1.12954e+06   -4.55210e+06    7.63319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.12877e+02   -6.35461e+01    4.90424e-06


DD  step 48099999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18421e+04    6.09252e+04    4.03642e+04    3.66914e+03   -9.70085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91594e+04    3.39191e+05    9.16168e+05   -5.64441e+04   -7.05795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91645e+04   -5.68361e+06    1.12987e+06   -4.55374e+06    7.63449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.12792e+02    1.82967e+00    4.91387e-06


DD  step 48104999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19867e+04    6.17583e+04    4.03618e+04    3.69353e+03   -9.61367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91035e+04    3.38578e+05    9.16017e+05   -5.63672e+04   -7.05810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92686e+04   -5.68331e+06    1.13570e+06   -4.54761e+06    7.63572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.12214e+02   -1.72038e+01    4.91433e-06


DD  step 48109999  vol min/aver 0.662  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13656e+04    6.05897e+04    4.04740e+04    3.56002e+03   -9.50853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91549e+04    3.39161e+05    9.14337e+05   -5.63958e+04   -7.05228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94979e+04   -5.68005e+06    1.13058e+06   -4.54947e+06    7.63697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.12429e+02   -3.84487e+01    4.87284e-06


DD  step 48114999  vol min/aver 0.666  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15035e+04    6.14289e+04    4.00035e+04    3.57143e+03   -9.55663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94540e+04    3.39110e+05    9.15657e+05   -5.64321e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93219e+04   -5.68429e+06    1.12882e+06   -4.55547e+06    7.63835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.12702e+02    1.62635e+01    4.85364e-06


DD  step 48119999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.606
           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19022e+04    6.07191e+04    4.03183e+04    3.64757e+03   -9.63235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92505e+04    3.38843e+05    9.17769e+05   -5.65040e+04   -7.06154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90960e+04   -5.68613e+06    1.12882e+06   -4.55732e+06    7.63955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.13244e+02    2.91707e+01    4.91383e-06


DD  step 48124999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24268e+04    6.06056e+04    4.02704e+04    3.55170e+03   -9.38908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91328e+04    3.39017e+05    9.18303e+05   -5.65013e+04   -7.06524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91403e+04   -5.68869e+06    1.12973e+06   -4.55896e+06    7.64087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09681e+02   -2.13224e+02   -2.63291e+01    4.87994e-06


DD  step 48129999  vol min/aver 0.684  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16283e+04    6.13814e+04    4.03029e+04    3.57758e+03   -9.52675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94132e+04    3.39101e+05    9.14802e+05   -5.63824e+04   -7.05497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95917e+04   -5.68108e+06    1.13188e+06   -4.54920e+06    7.64206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.12328e+02   -2.24568e+01    4.86279e-06


DD  step 48134999  vol min/aver 0.687  load imb.: force  4.6%  pme mesh/force 0.604
           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17646e+04    6.10750e+04    4.04244e+04    3.61553e+03   -9.56472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93446e+04    3.38569e+05    9.18623e+05   -5.64497e+04   -7.05938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91303e+04   -5.68285e+06    1.13044e+06   -4.55240e+06    7.64344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.12835e+02    2.06136e+01    4.90271e-06


DD  step 48139999  vol min/aver 0.679  load imb.: force  2.8%  pme mesh/force 0.565
           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16435e+04    6.12146e+04    4.03257e+04    3.49571e+03   -9.55107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93053e+04    3.38968e+05    9.19140e+05   -5.65282e+04   -7.05762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93599e+04   -5.68025e+06    1.13150e+06   -4.54874e+06    7.64461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.13427e+02    6.97284e+01    4.83658e-06


DD  step 48144999  vol min/aver 0.681  load imb.: force  3.7%  pme mesh/force 0.587
           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18607e+04    6.06736e+04    4.02479e+04    3.56073e+03   -9.47044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90646e+04    3.39180e+05    9.19990e+05   -5.64707e+04   -7.06375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93469e+04   -5.68577e+06    1.13047e+06   -4.55530e+06    7.64589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.12993e+02    2.17078e+01    4.97490e-06

Writing checkpoint, step 48146150 at Mon Jan 16 21:34:29 2023



DD  step 48149999  vol min/aver 0.682  load imb.: force  2.9%  pme mesh/force 0.583
           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25449e+04    6.10864e+04    4.04831e+04    3.70635e+03   -9.66784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91880e+04    3.38238e+05    9.17600e+05   -5.64577e+04   -7.06015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91672e+04   -5.68426e+06    1.13222e+06   -4.55204e+06    7.64717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.12895e+02   -2.10441e+01    4.80712e-06


DD  step 48154999  vol min/aver 0.699  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19150e+04    6.11837e+04    4.00354e+04    3.52727e+03   -9.60250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92402e+04    3.39052e+05    9.19154e+05   -5.65853e+04   -7.06614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90688e+04   -5.68916e+06    1.13372e+06   -4.55544e+06    7.64839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.13857e+02    2.84806e+01    4.89069e-06


DD  step 48159999  vol min/aver 0.678  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20942e+04    6.10578e+04    4.03666e+04    3.50350e+03   -9.56570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92994e+04    3.39435e+05    9.17362e+05   -5.64956e+04   -7.06329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89973e+04   -5.68723e+06    1.13267e+06   -4.55456e+06    7.64960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.13180e+02   -1.94063e+01    4.98878e-06


DD  step 48164999  vol min/aver 0.701  load imb.: force  3.5%  pme mesh/force 0.591
           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22294e+04    6.07549e+04    4.02530e+04    3.48669e+03   -9.54037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93144e+04    3.39310e+05    9.17254e+05   -5.64624e+04   -7.05535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95946e+04   -5.67915e+06    1.13171e+06   -4.54744e+06    7.65093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.12931e+02    6.39024e+01    4.91960e-06


DD  step 48169999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.587
           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16085e+04    6.04671e+04    4.01432e+04    3.70339e+03   -9.55449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89747e+04    3.40110e+05    9.18338e+05   -5.64775e+04   -7.06243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95571e+04   -5.68556e+06    1.13039e+06   -4.55517e+06    7.65213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.13044e+02   -7.04437e-01    4.93401e-06


DD  step 48174999  vol min/aver 0.707  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19409e+04    6.04217e+04    4.03138e+04    3.79570e+03   -9.63449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93195e+04    3.39991e+05    9.14819e+05   -5.65182e+04   -7.05721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89632e+04   -5.68380e+06    1.12797e+06   -4.55584e+06    7.65347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.13351e+02   -1.47954e+01    4.94981e-06


DD  step 48179999  vol min/aver 0.672  load imb.: force  3.7%  pme mesh/force 0.580
           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18585e+04    6.11221e+04    4.04752e+04    3.60809e+03   -9.52639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94302e+04    3.40060e+05    9.17406e+05   -5.64471e+04   -7.05890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95007e+04   -5.68141e+06    1.13159e+06   -4.54983e+06    7.65477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.12815e+02    5.60233e+01    4.77385e-06


DD  step 48184999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16720e+04    6.02195e+04    4.04711e+04    3.57999e+03   -9.71631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94497e+04    3.41047e+05    9.16420e+05   -5.64706e+04   -7.06607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89319e+04   -5.69046e+06    1.12816e+06   -4.56230e+06    7.65607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.12993e+02   -2.12310e+01    4.82424e-06


DD  step 48189999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.601
           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24074e+04    6.07440e+04    4.04213e+04    3.61064e+03   -9.56548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91437e+04    3.40075e+05    9.15062e+05   -5.64952e+04   -7.05961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91826e+04   -5.68502e+06    1.13189e+06   -4.55313e+06    7.65730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.13178e+02   -1.36337e+01    4.89899e-06


DD  step 48194999  vol min/aver 0.686  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17103e+04    6.08772e+04    4.04200e+04    3.56920e+03   -9.64884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90380e+04    3.39607e+05    9.15329e+05   -5.64125e+04   -7.05910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89353e+04   -5.68567e+06    1.12995e+06   -4.55572e+06    7.65853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.12554e+02   -3.09656e+01    4.80727e-06


DD  step 48199999  vol min/aver 0.687  load imb.: force  2.6%  pme mesh/force 0.568
           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17087e+04    6.09012e+04    4.07930e+04    3.77930e+03   -9.59194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92570e+04    3.39517e+05    9.17860e+05   -5.64834e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91634e+04   -5.68428e+06    1.13129e+06   -4.55299e+06    7.65981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.13088e+02    2.42245e+01    4.83070e-06


DD  step 48204999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.581
           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23170e+04    6.05835e+04    4.02394e+04    3.69334e+03   -9.49176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91492e+04    3.39618e+05    9.16012e+05   -5.64558e+04   -7.06025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91468e+04   -5.68544e+06    1.13316e+06   -4.55228e+06    7.66108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.12881e+02   -3.32241e+01    4.91707e-06


DD  step 48209999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19098e+04    6.03807e+04    4.01903e+04    3.85350e+03   -9.75142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96777e+04    3.40683e+05    9.13829e+05   -5.64307e+04   -7.05467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93640e+04   -5.68096e+06    1.13372e+06   -4.54724e+06    7.66232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.12692e+02   -1.29265e+00    4.87479e-06


DD  step 48214999  vol min/aver 0.682  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17429e+04    6.08651e+04    4.01233e+04    3.49866e+03   -9.62360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94707e+04    3.39739e+05    9.19071e+05   -5.64828e+04   -7.05938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90201e+04   -5.68195e+06    1.12741e+06   -4.55454e+06    7.66368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.13084e+02    6.27670e+01    5.01351e-06


DD  step 48219999  vol min/aver 0.701  load imb.: force  3.2%  pme mesh/force 0.567
           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17168e+04    6.08279e+04    4.02498e+04    3.68293e+03   -9.76147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91868e+04    3.39237e+05    9.15820e+05   -5.64777e+04   -7.05832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89945e+04   -5.68484e+06    1.12833e+06   -4.55651e+06    7.66489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.13045e+02   -3.16264e+01    4.81426e-06


DD  step 48224999  vol min/aver 0.695  load imb.: force  4.1%  pme mesh/force 0.589
           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15492e+04    6.07680e+04    3.98729e+04    3.63786e+03   -9.55892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93687e+04    3.39683e+05    9.16068e+05   -5.65162e+04   -7.06241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87882e+04   -5.68874e+06    1.13198e+06   -4.55677e+06    7.66618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10298e+02   -2.13336e+02    3.68079e+01    4.88899e-06


DD  step 48229999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.581
           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20112e+04    6.10509e+04    3.99841e+04    3.65616e+03   -9.66725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92111e+04    3.39172e+05    9.20564e+05   -5.65069e+04   -7.06636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92084e+04   -5.68767e+06    1.12974e+06   -4.55794e+06    7.66750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09684e+02   -2.13266e+02    4.26333e+01    4.86830e-06


DD  step 48234999  vol min/aver 0.702  load imb.: force  5.2%  pme mesh/force 0.595
           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19251e+04    6.03137e+04    4.02907e+04    3.51215e+03   -9.72634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94210e+04    3.39776e+05    9.13828e+05   -5.65601e+04   -7.05697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93999e+04   -5.68479e+06    1.13150e+06   -4.55329e+06    7.66876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.13667e+02   -6.01807e-01    4.90033e-06


DD  step 48239999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.566
           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16975e+04    6.06989e+04    4.03364e+04    3.78269e+03   -9.61664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93359e+04    3.39439e+05    9.16196e+05   -5.65022e+04   -7.06117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88162e+04   -5.68698e+06    1.12864e+06   -4.55834e+06    7.67000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.13230e+02   -3.01833e+00    4.85104e-06


DD  step 48244999  vol min/aver 0.697  load imb.: force  3.6%  pme mesh/force 0.592
           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20582e+04    6.02378e+04    4.02286e+04    3.83939e+03   -9.61171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90853e+04    3.40114e+05    9.14220e+05   -5.64084e+04   -7.05433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92172e+04   -5.68135e+06    1.13194e+06   -4.54940e+06    7.67123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.12524e+02   -4.00989e+01    4.85413e-06


DD  step 48249999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19557e+04    6.02672e+04    4.00882e+04    3.48797e+03   -9.72025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93382e+04    3.39738e+05    9.19659e+05   -5.65170e+04   -7.06504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91106e+04   -5.68763e+06    1.13143e+06   -4.55620e+06    7.67252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.13342e+02    5.68482e+01    4.83388e-06


DD  step 48254999  vol min/aver 0.675  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19846e+04    6.05083e+04    4.00819e+04    3.74420e+03   -9.53135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93823e+04    3.39519e+05    9.13474e+05   -5.64222e+04   -7.05835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91729e+04   -5.68644e+06    1.12913e+06   -4.55731e+06    7.67380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.12628e+02   -5.10570e+01    4.79140e-06


DD  step 48259999  vol min/aver 0.688  load imb.: force  4.1%  pme mesh/force 0.600
           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24429e+04    6.10687e+04    4.02633e+04    3.70111e+03   -9.62021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92636e+04    3.39323e+05    9.20087e+05   -5.65397e+04   -7.06327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92745e+04   -5.68401e+06    1.13046e+06   -4.55355e+06    7.67508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.13513e+02    3.58969e+01    4.91171e-06


DD  step 48264999  vol min/aver 0.690  load imb.: force  3.6%  pme mesh/force 0.605
           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16410e+04    6.00086e+04    4.03990e+04    3.66505e+03   -9.64171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94789e+04    3.40314e+05    9.19003e+05   -5.65467e+04   -7.07074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92950e+04   -5.69312e+06    1.13038e+06   -4.56274e+06    7.67629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.13566e+02    7.55347e+00    4.80341e-06


DD  step 48269999  vol min/aver 0.705  load imb.: force  4.0%  pme mesh/force 0.601
           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19702e+04    6.08744e+04    4.05202e+04    3.61632e+03   -9.66342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91607e+04    3.39854e+05    9.17646e+05   -5.64852e+04   -7.06193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93902e+04   -5.68504e+06    1.13264e+06   -4.55241e+06    7.67769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.13102e+02   -2.24822e+01    4.87535e-06


DD  step 48274999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.589
           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19810e+04    6.06179e+04    4.04489e+04    3.58879e+03   -9.69590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92785e+04    3.39489e+05    9.12439e+05   -5.63839e+04   -7.05786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93617e+04   -5.68673e+06    1.13089e+06   -4.55584e+06    7.67892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.12340e+02   -8.15630e+01    4.80312e-06


DD  step 48279999  vol min/aver 0.689  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19120e+04    6.13798e+04    4.02536e+04    3.66640e+03   -9.66443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93263e+04    3.39878e+05    9.18571e+05   -5.64282e+04   -7.05708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94317e+04   -5.67875e+06    1.13084e+06   -4.54791e+06    7.68025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.12673e+02    3.82473e+01    4.90248e-06


DD  step 48284999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22703e+04    6.03842e+04    4.05883e+04    3.72160e+03   -9.62768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90759e+04    3.40530e+05    9.13764e+05   -5.64385e+04   -7.05340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92644e+04   -5.67987e+06    1.13167e+06   -4.54820e+06    7.68144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.12750e+02   -6.49706e+01    4.87126e-06


DD  step 48289999  vol min/aver 0.707  load imb.: force  3.2%  pme mesh/force 0.586
           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21299e+04    5.97595e+04    4.01308e+04    3.59896e+03   -9.50971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92142e+04    3.40708e+05    9.13894e+05   -5.65259e+04   -7.06212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91933e+04   -5.68953e+06    1.12892e+06   -4.56060e+06    7.68269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.13409e+02   -5.87886e+01    4.93737e-06


DD  step 48294999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17391e+04    6.01698e+04    4.02545e+04    3.72878e+03   -9.83548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95416e+04    3.41637e+05    9.14161e+05   -5.64856e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88340e+04   -5.68678e+06    1.12970e+06   -4.55708e+06    7.68395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.13105e+02   -1.82469e+01    4.99352e-06


DD  step 48299999  vol min/aver 0.672  load imb.: force  3.7%  pme mesh/force 0.590
           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21626e+04    6.08046e+04    3.98393e+04    3.58953e+03   -9.60810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91174e+04    3.39727e+05    9.13998e+05   -5.64897e+04   -7.05946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92114e+04   -5.68711e+06    1.12900e+06   -4.55811e+06    7.68526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.13136e+02   -4.44490e+01    4.93809e-06


DD  step 48304999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22857e+04    6.07918e+04    4.04605e+04    3.67331e+03   -9.60780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89336e+04    3.40039e+05    9.12185e+05   -5.64533e+04   -7.05120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93414e+04   -5.67956e+06    1.12951e+06   -4.55005e+06    7.68653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.12862e+02   -7.12252e+01    4.77369e-06


DD  step 48309999  vol min/aver 0.684  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21245e+04    6.05378e+04    4.00743e+04    3.48925e+03   -9.54086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91624e+04    3.40398e+05    9.19923e+05   -5.64535e+04   -7.06735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91881e+04   -5.68845e+06    1.12733e+06   -4.56112e+06    7.68782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09024e+02   -2.12863e+02   -2.75391e-01    4.86153e-06


DD  step 48314999  vol min/aver 0.689  load imb.: force  5.8%  pme mesh/force 0.603
           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23887e+04    6.05159e+04    3.99543e+04    3.42057e+03   -9.51678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93505e+04    3.40143e+05    9.18775e+05   -5.64535e+04   -7.06343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92141e+04   -5.68564e+06    1.13062e+06   -4.55502e+06    7.68908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.12863e+02    1.35249e+00    4.80086e-06


DD  step 48319999  vol min/aver 0.703  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15356e+04    6.01588e+04    4.03849e+04    3.56520e+03   -9.69440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94048e+04    3.39706e+05    9.19121e+05   -5.65140e+04   -7.06519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95239e+04   -5.68800e+06    1.13096e+06   -4.55704e+06    7.69030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.13319e+02    3.84756e+01    4.75152e-06

Writing checkpoint, step 48322250 at Mon Jan 16 21:49:29 2023



DD  step 48324999  vol min/aver 0.716  load imb.: force  3.6%  pme mesh/force 0.602
           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18474e+04    6.13384e+04    4.05432e+04    3.66822e+03   -9.60713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92321e+04    3.40393e+05    9.11509e+05   -5.65437e+04   -7.05295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88829e+04   -5.68169e+06    1.13532e+06   -4.54637e+06    7.69155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11216e+02   -2.13543e+02   -3.99000e+01    4.84589e-06


DD  step 48329999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.582
           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16530e+04    6.09495e+04    4.02598e+04    3.74151e+03   -9.45481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91975e+04    3.40173e+05    9.15256e+05   -5.64762e+04   -7.05837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92079e+04   -5.68386e+06    1.13210e+06   -4.55176e+06    7.69283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.13034e+02   -5.24611e+01    4.78168e-06


DD  step 48334999  vol min/aver 0.693  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18425e+04    6.13263e+04    4.05411e+04    3.59196e+03   -9.67319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92790e+04    3.40205e+05    9.13456e+05   -5.64515e+04   -7.05708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91340e+04   -5.68383e+06    1.13363e+06   -4.55021e+06    7.69415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.12848e+02   -1.50745e+01    4.95188e-06


DD  step 48339999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    6.05351e+04    4.01269e+04    3.63675e+03   -9.57980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93615e+04    3.40066e+05    9.18594e+05   -5.64820e+04   -7.06283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90661e+04   -5.68576e+06    1.13100e+06   -4.55476e+06    7.69535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.13078e+02    4.95597e+01    4.85092e-06


DD  step 48344999  vol min/aver 0.702  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15752e+04    6.06398e+04    4.02975e+04    3.65379e+03   -9.68572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93813e+04    3.40843e+05    9.19384e+05   -5.64706e+04   -7.06488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90445e+04   -5.68622e+06    1.13246e+06   -4.55376e+06    7.69656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.12992e+02    1.26568e+01    4.90706e-06


DD  step 48349999  vol min/aver 0.709  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20427e+04    6.07512e+04    4.01976e+04    3.77515e+03   -9.49076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90643e+04    3.39823e+05    9.17977e+05   -5.64990e+04   -7.06279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90673e+04   -5.68608e+06    1.12939e+06   -4.55669e+06    7.69794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.13206e+02   -3.47935e+00    4.84668e-06


DD  step 48354999  vol min/aver 0.705  load imb.: force  2.5%  pme mesh/force 0.586
           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18535e+04    6.01154e+04    4.00241e+04    3.57520e+03   -9.52636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92309e+04    3.40963e+05    9.14381e+05   -5.63288e+04   -7.05220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92945e+04   -5.67862e+06    1.12778e+06   -4.55084e+06    7.69914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.11926e+02   -4.92337e+01    4.88331e-06


DD  step 48359999  vol min/aver 0.687  load imb.: force  5.9%  pme mesh/force 0.612
           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18257e+04    6.01945e+04    4.05465e+04    3.65538e+03   -9.71367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93187e+04    3.40492e+05    9.15863e+05   -5.64150e+04   -7.05884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90958e+04   -5.68398e+06    1.13227e+06   -4.55171e+06    7.70036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.12574e+02   -2.45587e+01    4.82181e-06


DD  step 48364999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20633e+04    6.01017e+04    4.03604e+04    3.56911e+03   -9.49226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90961e+04    3.40090e+05    9.14470e+05   -5.64983e+04   -7.06016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94678e+04   -5.68693e+06    1.13204e+06   -4.55490e+06    7.70158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.13201e+02   -6.10005e+01    4.81391e-06


DD  step 48369999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.592
           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18300e+04    6.09891e+04    4.00569e+04    3.65073e+03   -9.57213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93113e+04    3.40530e+05    9.14223e+05   -5.65268e+04   -7.06111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90582e+04   -5.68756e+06    1.13292e+06   -4.55464e+06    7.70287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10557e+02   -2.13416e+02   -2.73674e+00    4.81453e-06


DD  step 48374999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19038e+04    6.03988e+04    4.00181e+04    3.67525e+03   -9.55701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91743e+04    3.39782e+05    9.16455e+05   -5.64430e+04   -7.05950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89325e+04   -5.68516e+06    1.12962e+06   -4.55554e+06    7.70414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.12785e+02   -1.99727e+01    4.93890e-06


DD  step 48379999  vol min/aver 0.707  load imb.: force  3.2%  pme mesh/force 0.574
           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20354e+04    6.11694e+04    3.96603e+04    3.71525e+03   -9.62534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93649e+04    3.39002e+05    9.14773e+05   -5.64682e+04   -7.05597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89540e+04   -5.68339e+06    1.12881e+06   -4.55458e+06    7.70547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.12974e+02    7.04579e+00    4.87212e-06


DD  step 48384999  vol min/aver 0.668  load imb.: force  2.6%  pme mesh/force 0.576
           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17160e+04    5.99735e+04    4.05182e+04    3.65052e+03   -9.54391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93815e+04    3.39976e+05    9.11747e+05   -5.64558e+04   -7.05321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94400e+04   -5.68281e+06    1.12837e+06   -4.55444e+06    7.70664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09308e+02   -2.12881e+02   -6.50651e+01    4.88664e-06


DD  step 48389999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.585
           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20051e+04    6.03541e+04    4.01524e+04    3.47357e+03   -9.31919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95253e+04    3.39261e+05    9.17660e+05   -5.64268e+04   -7.06111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89605e+04   -5.68546e+06    1.12978e+06   -4.55568e+06    7.70802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.12662e+02    1.27472e+01    4.83767e-06


DD  step 48394999  vol min/aver 0.680  load imb.: force  2.9%  pme mesh/force 0.591
           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18065e+04    6.06916e+04    4.01298e+04    3.47788e+03   -9.36917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93044e+04    3.39182e+05    9.16863e+05   -5.64724e+04   -7.06444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89961e+04   -5.68983e+06    1.12952e+06   -4.56030e+06    7.70923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.13006e+02   -4.45285e+01    4.85343e-06


DD  step 48399999  vol min/aver 0.710  load imb.: force  2.2%  pme mesh/force 0.589
           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16281e+04    6.08916e+04    4.03000e+04    3.59493e+03   -9.71680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92620e+04    3.39447e+05    9.16477e+05   -5.64154e+04   -7.05523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93715e+04   -5.68039e+06    1.13156e+06   -4.54883e+06    7.71055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.12576e+02    2.75903e+00    4.87279e-06


DD  step 48404999  vol min/aver 0.711  load imb.: force  5.6%  pme mesh/force 0.608
           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21253e+04    6.12712e+04    4.03356e+04    3.66517e+03   -9.48997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93124e+04    3.39375e+05    9.08966e+05   -5.65086e+04   -7.04790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93042e+04   -5.67954e+06    1.12809e+06   -4.55145e+06    7.71181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.13279e+02   -6.73792e+01    4.83140e-06


DD  step 48409999  vol min/aver 0.698  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15409e+04    6.06398e+04    4.00972e+04    3.51944e+03   -9.51990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93611e+04    3.39436e+05    9.15140e+05   -5.63981e+04   -7.05675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93263e+04   -5.68361e+06    1.13073e+06   -4.55288e+06    7.71300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.12447e+02   -3.69483e+01    4.97057e-06


DD  step 48414999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21441e+04    6.04395e+04    4.02804e+04    3.59861e+03   -9.51249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91152e+04    3.39650e+05    9.18471e+05   -5.64634e+04   -7.06194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94211e+04   -5.68480e+06    1.13181e+06   -4.55299e+06    7.71418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.12938e+02    2.24969e+01    4.95134e-06


DD  step 48419999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17831e+04    6.03206e+04    4.00389e+04    3.61947e+03   -9.64852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92649e+04    3.39676e+05    9.14058e+05   -5.64549e+04   -7.05654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91184e+04   -5.68476e+06    1.12779e+06   -4.55697e+06    7.71555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.12874e+02   -7.79575e+01    4.72441e-06


DD  step 48424999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16937e+04    6.11377e+04    4.05508e+04    3.80097e+03   -9.57327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94588e+04    3.39152e+05    9.15544e+05   -5.64230e+04   -7.05817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93624e+04   -5.68347e+06    1.13501e+06   -4.54846e+06    7.71675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11129e+02   -2.12633e+02    1.57467e+01    4.81022e-06


DD  step 48429999  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.606
           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16378e+04    6.14617e+04    4.02813e+04    3.58570e+03   -9.42889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91675e+04    3.39851e+05    9.19744e+05   -5.65006e+04   -7.06456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92199e+04   -5.68554e+06    1.12767e+06   -4.55786e+06    7.71811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09119e+02   -2.13218e+02    3.30248e+01    4.85213e-06


DD  step 48434999  vol min/aver 0.700  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17563e+04    6.04579e+04    4.01021e+04    3.61245e+03   -9.56543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92836e+04    3.39226e+05    9.18109e+05   -5.65493e+04   -7.06389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88776e+04   -5.68858e+06    1.12993e+06   -4.55865e+06    7.71928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.13586e+02    2.73665e+01    4.85711e-06


DD  step 48439999  vol min/aver 0.731  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12660e+04    6.06663e+04    3.98909e+04    3.74032e+03   -9.45759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93887e+04    3.39479e+05    9.14508e+05   -5.65238e+04   -7.05627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89788e+04   -5.68433e+06    1.12976e+06   -4.55457e+06    7.72056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09692e+02   -2.13393e+02    1.23577e+01    4.87582e-06


DD  step 48444999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20747e+04    6.11275e+04    4.04269e+04    3.66005e+03   -9.63839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94189e+04    3.39665e+05    9.15972e+05   -5.64807e+04   -7.05802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93119e+04   -5.68248e+06    1.12986e+06   -4.55263e+06    7.72187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.13068e+02   -3.13440e+01    4.86428e-06


DD  step 48449999  vol min/aver 0.690  load imb.: force  6.1%  pme mesh/force 0.609
           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19206e+04    6.06121e+04    4.00546e+04    3.62528e+03   -9.31191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90671e+04    3.39460e+05    9.12197e+05   -5.64678e+04   -7.05279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90693e+04   -5.68256e+06    1.12779e+06   -4.55477e+06    7.72318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.12971e+02   -5.69314e+01    4.86569e-06


DD  step 48454999  vol min/aver 0.696  load imb.: force  3.2%  pme mesh/force 0.592
           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20533e+04    6.02616e+04    4.01350e+04    3.79992e+03   -9.30958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90689e+04    3.40003e+05    9.16768e+05   -5.64308e+04   -7.05800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93274e+04   -5.68233e+06    1.12960e+06   -4.55273e+06    7.72437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.12692e+02   -2.52009e+01    4.91113e-06


DD  step 48459999  vol min/aver 0.701  load imb.: force  4.0%  pme mesh/force 0.584
           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19069e+04    6.05869e+04    4.02271e+04    3.55946e+03   -9.52815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93386e+04    3.39410e+05    9.12212e+05   -5.64852e+04   -7.05420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89650e+04   -5.68400e+06    1.13033e+06   -4.55368e+06    7.72563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.13102e+02   -5.61929e+01    4.89598e-06


DD  step 48464999  vol min/aver 0.710  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18305e+04    6.04586e+04    3.99999e+04    3.71950e+03   -9.33143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93354e+04    3.39545e+05    9.15185e+05   -5.64252e+04   -7.05632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94470e+04   -5.68256e+06    1.13148e+06   -4.55108e+06    7.72688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.12650e+02   -2.52497e+01    4.83327e-06


DD  step 48469999  vol min/aver 0.709  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20308e+04    6.06198e+04    4.05653e+04    3.71752e+03   -9.52836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92930e+04    3.39586e+05    9.15080e+05   -5.64680e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89688e+04   -5.68382e+06    1.13390e+06   -4.54992e+06    7.72815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.12972e+02   -1.82778e+01    4.92168e-06


DD  step 48474999  vol min/aver 0.698  load imb.: force  3.8%  pme mesh/force 0.595
           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20681e+04    6.07632e+04    4.01516e+04    3.56863e+03   -9.80639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91551e+04    3.40060e+05    9.17136e+05   -5.64233e+04   -7.06001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92686e+04   -5.68407e+06    1.12794e+06   -4.55613e+06    7.72947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09192e+02   -2.12636e+02   -2.68692e+01    4.86556e-06


DD  step 48479999  vol min/aver 0.724  load imb.: force  3.5%  pme mesh/force 0.581
           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19413e+04    6.11772e+04    4.03499e+04    3.55916e+03   -9.69603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92594e+04    3.38969e+05    9.13317e+05   -5.64480e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91684e+04   -5.68727e+06    1.13154e+06   -4.55573e+06    7.73065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10178e+02   -2.12822e+02   -6.29588e+01    4.92487e-06


DD  step 48484999  vol min/aver 0.719  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19077e+04    6.14866e+04    4.03256e+04    3.48823e+03   -9.60136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92889e+04    3.39311e+05    9.15282e+05   -5.64805e+04   -7.05561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92419e+04   -5.68136e+06    1.13445e+06   -4.54690e+06    7.73198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.13067e+02   -3.47397e+00    4.98069e-06


DD  step 48489999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.580
           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20602e+04    6.10437e+04    4.01540e+04    3.61331e+03   -9.65879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93232e+04    3.39909e+05    9.13704e+05   -5.64081e+04   -7.05570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94399e+04   -5.68252e+06    1.13138e+06   -4.55113e+06    7.73325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.12522e+02   -6.13951e+01    4.96815e-06


DD  step 48494999  vol min/aver 0.684  load imb.: force  5.5%  pme mesh/force 0.605
           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21026e+04    6.05472e+04    4.01626e+04    3.64557e+03   -9.50732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92252e+04    3.41098e+05    9.18226e+05   -5.65247e+04   -7.06109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92867e+04   -5.68283e+06    1.13061e+06   -4.55222e+06    7.73447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.13400e+02    2.79075e+01    4.86262e-06

Writing checkpoint, step 48498350 at Mon Jan 16 22:04:29 2023



DD  step 48499999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18843e+04    6.10619e+04    4.04088e+04    3.63832e+03   -9.59369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92175e+04    3.39760e+05    9.18578e+05   -5.65188e+04   -7.06533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93366e+04   -5.68756e+06    1.13162e+06   -4.55594e+06    7.73572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.13356e+02    4.07595e+01    4.94065e-06


DD  step 48504999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.584
           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18964e+04    6.13655e+04    4.02734e+04    3.71535e+03   -9.43220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93068e+04    3.39685e+05    9.19546e+05   -5.64662e+04   -7.06707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93067e+04   -5.68787e+06    1.12971e+06   -4.55816e+06    7.73703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.12959e+02   -1.02636e+01    4.89791e-06


DD  step 48509999  vol min/aver 0.705  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19682e+04    6.08644e+04    4.02777e+04    3.61769e+03   -9.59848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94533e+04    3.39755e+05    9.16269e+05   -5.65102e+04   -7.06061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91068e+04   -5.68541e+06    1.13336e+06   -4.55205e+06    7.73820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.13291e+02   -2.53151e+01    4.89847e-06


DD  step 48514999  vol min/aver 0.707  load imb.: force  2.6%  pme mesh/force 0.583
           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19451e+04    6.12192e+04    4.04008e+04    3.67257e+03   -9.54982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93145e+04    3.39073e+05    9.14693e+05   -5.64552e+04   -7.05851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94729e+04   -5.68472e+06    1.13305e+06   -4.55167e+06    7.73950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.12876e+02   -4.22834e+01    4.92205e-06


DD  step 48519999  vol min/aver 0.724  load imb.: force  3.1%  pme mesh/force 0.593
           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20200e+04    6.05156e+04    4.02227e+04    3.66458e+03   -9.48878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94369e+04    3.39476e+05    9.17921e+05   -5.64253e+04   -7.05651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94458e+04   -5.67972e+06    1.13017e+06   -4.54955e+06    7.74075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.12651e+02    3.16681e+01    4.86891e-06


DD  step 48524999  vol min/aver 0.692  load imb.: force  4.5%  pme mesh/force 0.590
           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    6.03657e+04    4.04733e+04    3.76582e+03   -9.56912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93166e+04    3.39160e+05    9.17993e+05   -5.65032e+04   -7.06155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95453e+04   -5.68515e+06    1.12981e+06   -4.55534e+06    7.74203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.13238e+02    3.16125e+01    4.89850e-06


DD  step 48529999  vol min/aver 0.691  load imb.: force  3.2%  pme mesh/force 0.592
           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15895e+04    6.00412e+04    4.00951e+04    3.64225e+03   -9.52005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92489e+04    3.39757e+05    9.16237e+05   -5.64456e+04   -7.05779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92809e+04   -5.68387e+06    1.13269e+06   -4.55118e+06    7.74326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.12804e+02   -1.78444e+00    4.87660e-06


DD  step 48534999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17134e+04    6.07675e+04    4.02823e+04    3.68861e+03   -9.50817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95094e+04    3.39573e+05    9.12874e+05   -5.64229e+04   -7.05243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92451e+04   -5.68071e+06    1.13331e+06   -4.54740e+06    7.74456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.12633e+02   -2.84157e+01    4.90401e-06


DD  step 48539999  vol min/aver 0.690  load imb.: force  6.1%  pme mesh/force 0.610
           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15568e+04    6.04608e+04    4.02535e+04    3.54215e+03   -9.50846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93842e+04    3.40425e+05    9.13724e+05   -5.64675e+04   -7.05526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93438e+04   -5.68255e+06    1.13193e+06   -4.55062e+06    7.74575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.12969e+02   -3.08872e+01    4.99203e-06


DD  step 48544999  vol min/aver 0.709  load imb.: force  3.3%  pme mesh/force 0.586
           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16505e+04    6.05921e+04    4.03208e+04    3.55239e+03   -9.66552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90896e+04    3.39551e+05    9.14052e+05   -5.64793e+04   -7.05672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91712e+04   -5.68489e+06    1.13015e+06   -4.55474e+06    7.74702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.13057e+02   -2.23948e+01    4.91148e-06


DD  step 48549999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.587
           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18454e+04    6.04732e+04    4.04260e+04    3.60836e+03   -9.61107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92320e+04    3.39370e+05    9.17990e+05   -5.65575e+04   -7.06110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89453e+04   -5.68538e+06    1.13248e+06   -4.55290e+06    7.74835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.13648e+02    4.38310e+01    4.98661e-06


DD  step 48554999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.573
           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15357e+04    6.09127e+04    4.03313e+04    3.65246e+03   -9.51876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94889e+04    3.40172e+05    9.15431e+05   -5.64002e+04   -7.05536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92267e+04   -5.68053e+06    1.13073e+06   -4.54980e+06    7.74969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.12462e+02    2.40382e+01    4.94353e-06


DD  step 48559999  vol min/aver 0.706  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22652e+04    6.06919e+04    4.02879e+04    3.66004e+03   -9.62969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91575e+04    3.39056e+05    9.15560e+05   -5.64694e+04   -7.05770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91836e+04   -5.68394e+06    1.13341e+06   -4.55053e+06    7.75096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10691e+02   -2.12983e+02   -3.02766e+01    4.98005e-06


DD  step 48564999  vol min/aver 0.668  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18201e+04    6.04778e+04    4.05532e+04    3.80667e+03   -9.66915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91998e+04    3.40216e+05    9.13519e+05   -5.64247e+04   -7.05682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91448e+04   -5.68417e+06    1.13183e+06   -4.55234e+06    7.75213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.12646e+02   -4.75141e+01    4.92569e-06


DD  step 48569999  vol min/aver 0.713  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17782e+04    6.03880e+04    4.03460e+04    3.53190e+03   -9.58327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92497e+04    3.39422e+05    9.19632e+05   -5.65406e+04   -7.06633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92497e+04   -5.68885e+06    1.13046e+06   -4.55839e+06    7.75347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.13520e+02    2.05114e+01    4.89009e-06


DD  step 48574999  vol min/aver 0.714  load imb.: force  4.0%  pme mesh/force 0.598
           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18945e+04    6.03832e+04    4.04571e+04    3.52662e+03   -9.66212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93626e+04    3.40212e+05    9.18420e+05   -5.64661e+04   -7.06103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91748e+04   -5.68372e+06    1.12907e+06   -4.55465e+06    7.75472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.12958e+02    1.56983e+01    4.85697e-06


DD  step 48579999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21145e+04    5.99353e+04    4.05765e+04    3.70767e+03   -9.54438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90953e+04    3.40286e+05    9.16871e+05   -5.63773e+04   -7.05965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94107e+04   -5.68358e+06    1.12883e+06   -4.55474e+06    7.75596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.12290e+02   -2.66789e+01    5.00564e-06


DD  step 48584999  vol min/aver 0.692  load imb.: force  5.0%  pme mesh/force 0.600
           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21026e+04    6.10040e+04    4.00182e+04    3.57250e+03   -9.66055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92325e+04    3.39848e+05    9.17810e+05   -5.64682e+04   -7.06138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88477e+04   -5.68507e+06    1.13091e+06   -4.55416e+06    7.75731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.12974e+02    6.88109e+00    4.86045e-06


DD  step 48589999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16486e+04    6.08026e+04    4.02473e+04    3.65555e+03   -9.47979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92224e+04    3.39439e+05    9.13800e+05   -5.65415e+04   -7.05627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93373e+04   -5.68414e+06    1.12902e+06   -4.55512e+06    7.75855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.13527e+02   -1.59316e+01    4.89373e-06


DD  step 48594999  vol min/aver 0.669  load imb.: force  2.4%  pme mesh/force 0.570
           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21791e+04    6.08706e+04    4.04201e+04    3.72540e+03   -9.60904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92343e+04    3.39543e+05    9.14658e+05   -5.64664e+04   -7.05768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95706e+04   -5.68355e+06    1.13092e+06   -4.55263e+06    7.75975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.12961e+02   -2.29975e+01    4.91634e-06


DD  step 48599999  vol min/aver 0.699  load imb.: force  4.7%  pme mesh/force 0.600
           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16951e+04    6.09473e+04    4.01038e+04    3.50407e+03   -9.69741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94031e+04    3.39493e+05    9.21582e+05   -5.65420e+04   -7.06475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91863e+04   -5.68508e+06    1.13615e+06   -4.54893e+06    7.76102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11442e+02   -2.13531e+02    7.12826e+01    5.00734e-06


DD  step 48604999  vol min/aver 0.716  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18578e+04    6.07878e+04    4.01226e+04    3.70131e+03   -9.58620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92921e+04    3.39669e+05    9.10450e+05   -5.63232e+04   -7.04584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95637e+04   -5.67631e+06    1.13085e+06   -4.54546e+06    7.76229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.11883e+02   -8.12894e+01    4.99114e-06


DD  step 48609999  vol min/aver 0.698  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18755e+04    6.06985e+04    4.01615e+04    3.55289e+03   -9.61396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91110e+04    3.40844e+05    9.16681e+05   -5.64571e+04   -7.06050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92880e+04   -5.68436e+06    1.13016e+06   -4.55420e+06    7.76361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.12890e+02   -1.77937e+01    4.83755e-06


DD  step 48614999  vol min/aver 0.718  load imb.: force  3.5%  pme mesh/force 0.574
           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15469e+04    5.98098e+04    4.00878e+04    3.57271e+03   -9.53378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93845e+04    3.40571e+05    9.18068e+05   -5.64543e+04   -7.06294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93418e+04   -5.68654e+06    1.12919e+06   -4.55736e+06    7.76477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.12870e+02   -1.64451e+01    4.86682e-06


DD  step 48619999  vol min/aver 0.703  load imb.: force  4.2%  pme mesh/force 0.589
           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17621e+04    6.11868e+04    4.00201e+04    3.57663e+03   -9.42858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91960e+04    3.40318e+05    9.13894e+05   -5.64916e+04   -7.05672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88962e+04   -5.68379e+06    1.12988e+06   -4.55391e+06    7.76614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.13150e+02   -6.33235e+01    4.97181e-06


DD  step 48624999  vol min/aver 0.695  load imb.: force  2.9%  pme mesh/force 0.623
           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20655e+04    6.06634e+04    4.02745e+04    3.67470e+03   -9.61237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93226e+04    3.39685e+05    9.18911e+05   -5.65138e+04   -7.06443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93503e+04   -5.68661e+06    1.13165e+06   -4.55496e+06    7.76743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.13318e+02    1.74693e+01    4.82536e-06


DD  step 48629999  vol min/aver 0.703  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19173e+04    6.07568e+04    4.00349e+04    3.77703e+03   -9.49270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93234e+04    3.39736e+05    9.17070e+05   -5.64968e+04   -7.05806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96228e+04   -5.68181e+06    1.12938e+06   -4.55242e+06    7.76871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.13190e+02    3.61454e+01    4.87029e-06


DD  step 48634999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.587
           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15806e+04    6.04968e+04    4.02483e+04    3.56034e+03   -9.61189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91786e+04    3.39701e+05    9.15994e+05   -5.64325e+04   -7.05588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93844e+04   -5.68178e+06    1.12977e+06   -4.55201e+06    7.76988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.12705e+02    3.95185e+01    4.95248e-06


DD  step 48639999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21892e+04    6.12534e+04    4.03539e+04    3.65010e+03   -9.66791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92374e+04    3.39101e+05    9.13922e+05   -5.63994e+04   -7.05018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93675e+04   -5.67717e+06    1.13089e+06   -4.54629e+06    7.77115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.12456e+02   -7.18762e+00    4.93910e-06


DD  step 48644999  vol min/aver 0.701  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19770e+04    6.10363e+04    4.00226e+04    3.65792e+03   -9.48729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92463e+04    3.39916e+05    9.14459e+05   -5.64313e+04   -7.05580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93131e+04   -5.68208e+06    1.12834e+06   -4.55374e+06    7.77242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.12696e+02   -6.41871e+01    4.96164e-06


DD  step 48649999  vol min/aver 0.722  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19461e+04    6.04954e+04    4.02302e+04    3.58400e+03   -9.66854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93549e+04    3.39784e+05    9.13774e+05   -5.64079e+04   -7.05392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94984e+04   -5.68133e+06    1.13140e+06   -4.54992e+06    7.77365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.12520e+02   -4.25038e+01    4.96470e-06


DD  step 48654999  vol min/aver 0.707  load imb.: force  4.0%  pme mesh/force 0.589
           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20188e+04    6.08661e+04    3.99446e+04    3.64035e+03   -9.55497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91841e+04    3.40150e+05    9.23335e+05   -5.65226e+04   -7.06799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91456e+04   -5.68579e+06    1.13206e+06   -4.55372e+06    7.77492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.13384e+02    9.81411e+01    4.84040e-06


DD  step 48659999  vol min/aver 0.702  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19520e+04    6.09296e+04    3.99678e+04    3.65914e+03   -9.70555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93643e+04    3.39870e+05    9.17137e+05   -5.64357e+04   -7.05966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93053e+04   -5.68361e+06    1.13294e+06   -4.55067e+06    7.77614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.12729e+02   -1.61864e+01    4.99509e-06


DD  step 48664999  vol min/aver 0.698  load imb.: force  3.8%  pme mesh/force 0.593
           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20232e+04    6.07571e+04    4.03060e+04    3.68866e+03   -9.69179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90600e+04    3.39853e+05    9.23467e+05   -5.64837e+04   -7.06990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89145e+04   -5.68801e+06    1.13021e+06   -4.55780e+06    7.77746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.13091e+02    1.98609e+01    4.85032e-06


DD  step 48669999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.594
           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18245e+04    6.07759e+04    4.01147e+04    3.63093e+03   -9.49967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93353e+04    3.40217e+05    9.18027e+05   -5.64973e+04   -7.06302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91361e+04   -5.68596e+06    1.13099e+06   -4.55497e+06    7.77869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.13193e+02    3.95274e+01    4.86966e-06

Writing checkpoint, step 48674400 at Mon Jan 16 22:19:29 2023



DD  step 48674999  vol min/aver 0.674  load imb.: force  5.0%  pme mesh/force 0.593
           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20279e+04    6.08310e+04    4.04430e+04    3.61253e+03   -9.68657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91668e+04    3.39914e+05    9.18172e+05   -5.64556e+04   -7.05479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94306e+04   -5.67733e+06    1.13133e+06   -4.54600e+06    7.78009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.12879e+02    4.35529e+01    4.85684e-06


DD  step 48679999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.595
           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17079e+04    6.14782e+04    4.02728e+04    3.74384e+03   -9.71625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91748e+04    3.38876e+05    9.18203e+05   -5.64579e+04   -7.05589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92298e+04   -5.67938e+06    1.13003e+06   -4.54934e+06    7.78132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.12896e+02    5.37878e+01    5.01013e-06


DD  step 48684999  vol min/aver 0.673  load imb.: force  2.9%  pme mesh/force 0.584
           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15965e+04    6.09889e+04    4.06789e+04    3.65791e+03   -9.55676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92763e+04    3.39749e+05    9.14999e+05   -5.65090e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92089e+04   -5.68394e+06    1.12936e+06   -4.55458e+06    7.78255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.13282e+02   -4.56343e+00    4.91464e-06


DD  step 48689999  vol min/aver 0.672  load imb.: force  5.0%  pme mesh/force 0.591
           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19586e+04    6.04979e+04    4.02328e+04    3.67099e+03   -9.46038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93456e+04    3.39346e+05    9.17157e+05   -5.65079e+04   -7.05720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91822e+04   -5.68178e+06    1.13285e+06   -4.54893e+06    7.78377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.13273e+02    2.75086e+01    4.92601e-06


DD  step 48694999  vol min/aver 0.678  load imb.: force  3.1%  pme mesh/force 0.582
           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20954e+04    5.99061e+04    4.03483e+04    3.57136e+03   -9.66178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91427e+04    3.38854e+05    9.20278e+05   -5.65402e+04   -7.06801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91865e+04   -5.69083e+06    1.13257e+06   -4.55826e+06    7.78502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.13517e+02    1.78241e+01    4.98286e-06


DD  step 48699999  vol min/aver 0.699  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20537e+04    6.06156e+04    4.03003e+04    3.41426e+03   -9.54457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92197e+04    3.39450e+05    9.08863e+05   -5.64684e+04   -7.04881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90717e+04   -5.68183e+06    1.12945e+06   -4.55238e+06    7.78634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.12976e+02   -1.01688e+02    4.89536e-06


DD  step 48704999  vol min/aver 0.707  load imb.: force  2.9%  pme mesh/force 0.581
           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17713e+04    6.04664e+04    4.02928e+04    3.54779e+03   -9.48310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93578e+04    3.40042e+05    9.18290e+05   -5.64347e+04   -7.06262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93331e+04   -5.68544e+06    1.13087e+06   -4.55457e+06    7.78761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.12722e+02    2.47006e+01    4.88129e-06


DD  step 48709999  vol min/aver 0.697  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20865e+04    6.14031e+04    4.01330e+04    3.53257e+03   -9.44362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92037e+04    3.39140e+05    9.16759e+05   -5.63965e+04   -7.05871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95290e+04   -5.68277e+06    1.13229e+06   -4.55047e+06    7.78892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10385e+02   -2.12434e+02    2.70534e+00    4.80085e-06


DD  step 48714999  vol min/aver 0.651  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19224e+04    6.12300e+04    4.02590e+04    3.73747e+03   -9.61170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94074e+04    3.40166e+05    9.14312e+05   -5.64893e+04   -7.05274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91211e+04   -5.67869e+06    1.13073e+06   -4.54796e+06    7.79015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.13133e+02    2.68079e+00    4.98594e-06


DD  step 48719999  vol min/aver 0.683  load imb.: force  5.5%  pme mesh/force 0.597
           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20045e+04    6.08100e+04    4.03484e+04    3.62666e+03   -9.96986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93361e+04    3.39631e+05    9.14956e+05   -5.64474e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91439e+04   -5.68586e+06    1.12785e+06   -4.55801e+06    7.79143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09166e+02   -2.12818e+02   -7.47322e+01    4.88878e-06


DD  step 48724999  vol min/aver 0.699  load imb.: force  2.8%  pme mesh/force 0.592
           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20436e+04    6.11034e+04    4.01133e+04    3.57486e+03   -9.82409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91809e+04    3.39000e+05    9.21326e+05   -5.64897e+04   -7.06324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92020e+04   -5.68401e+06    1.12947e+06   -4.55454e+06    7.79263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.13136e+02    4.11693e+01    4.90568e-06


DD  step 48729999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.579
           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20133e+04    6.01950e+04    4.01640e+04    3.59277e+03   -9.62086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95060e+04    3.39487e+05    9.18368e+05   -5.65287e+04   -7.06397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93656e+04   -5.68743e+06    1.13131e+06   -4.55612e+06    7.79396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.13430e+02    2.34884e+01    4.95211e-06


DD  step 48734999  vol min/aver 0.721  load imb.: force  2.8%  pme mesh/force 0.589
           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17837e+04    6.09519e+04    4.02643e+04    3.61166e+03   -9.49987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91391e+04    3.40006e+05    9.11879e+05   -5.65201e+04   -7.05032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95103e+04   -5.67919e+06    1.13054e+06   -4.54866e+06    7.79516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.13365e+02    2.83720e+00    4.86713e-06


DD  step 48739999  vol min/aver 0.686  load imb.: force  2.4%  pme mesh/force 0.581
           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19067e+04    6.08606e+04    4.04044e+04    3.62480e+03   -9.59957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92873e+04    3.39356e+05    9.17069e+05   -5.64354e+04   -7.05507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95043e+04   -5.67909e+06    1.13225e+06   -4.54684e+06    7.79646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.12727e+02    3.07538e+01    4.90712e-06


DD  step 48744999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.578
           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17472e+04    6.11631e+04    4.03514e+04    3.68890e+03   -9.78124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91192e+04    3.39154e+05    9.19461e+05   -5.64446e+04   -7.06466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92980e+04   -5.68690e+06    1.12975e+06   -4.55715e+06    7.79769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.12796e+02   -1.73540e+01    4.87273e-06


DD  step 48749999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19002e+04    6.11155e+04    4.01674e+04    3.68133e+03   -9.73168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90267e+04    3.39776e+05    9.17510e+05   -5.63928e+04   -7.05962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92013e+04   -5.68337e+06    1.13067e+06   -4.55270e+06    7.79891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.12406e+02   -2.72134e+01    4.86677e-06


DD  step 48754999  vol min/aver 0.710  load imb.: force  4.0%  pme mesh/force 0.582
           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17082e+04    6.04212e+04    4.03883e+04    3.77664e+03   -9.52061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93218e+04    3.39750e+05    9.19236e+05   -5.64985e+04   -7.06527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91836e+04   -5.68750e+06    1.12999e+06   -4.55751e+06    7.80017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.13203e+02    5.48195e+01    4.84308e-06


DD  step 48759999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.573
           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25113e+04    6.12980e+04    4.02114e+04    3.62193e+03   -9.72053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93149e+04    3.39439e+05    9.13814e+05   -5.64304e+04   -7.05383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96705e+04   -5.68010e+06    1.12946e+06   -4.55064e+06    7.80155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.12690e+02   -3.27361e+01    4.94453e-06


DD  step 48764999  vol min/aver 0.709  load imb.: force  5.6%  pme mesh/force 0.620
           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16341e+04    6.07152e+04    4.03940e+04    3.55105e+03   -9.74605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92904e+04    3.40221e+05    9.17695e+05   -5.65616e+04   -7.06500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92352e+04   -5.68857e+06    1.12973e+06   -4.55884e+06    7.80273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.13679e+02    2.01542e+01    4.85666e-06


DD  step 48769999  vol min/aver 0.689  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24121e+04    6.07964e+04    4.02149e+04    3.66031e+03   -9.51242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91778e+04    3.39040e+05    9.16217e+05   -5.64537e+04   -7.05576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95068e+04   -5.68070e+06    1.13004e+06   -4.55066e+06    7.80401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.12865e+02   -1.90135e+01    4.85090e-06


DD  step 48774999  vol min/aver 0.696  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17346e+04    6.09384e+04    4.04077e+04    3.70506e+03   -9.63740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94338e+04    3.40447e+05    9.20937e+05   -5.65175e+04   -7.05972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91873e+04   -5.67908e+06    1.13288e+06   -4.54621e+06    7.80524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.13346e+02    1.07218e+02    4.92912e-06


DD  step 48779999  vol min/aver 0.698  load imb.: force  3.2%  pme mesh/force 0.594
           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20547e+04    6.12958e+04    4.02262e+04    3.44784e+03   -9.51745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93229e+04    3.39516e+05    9.15356e+05   -5.64228e+04   -7.05641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91814e+04   -5.68195e+06    1.13147e+06   -4.55048e+06    7.80654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.12632e+02    9.92780e+00    4.90800e-06


DD  step 48784999  vol min/aver 0.708  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19474e+04    6.09224e+04    4.03741e+04    3.75933e+03   -9.48350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92566e+04    3.39426e+05    9.12867e+05   -5.64671e+04   -7.05705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91602e+04   -5.68528e+06    1.12975e+06   -4.55554e+06    7.80780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09686e+02   -2.12966e+02   -5.86056e+01    4.89765e-06


DD  step 48789999  vol min/aver 0.673  load imb.: force  3.6%  pme mesh/force 0.582
           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20291e+04    6.06927e+04    4.05054e+04    3.56202e+03   -9.63116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91837e+04    3.38237e+05    9.15482e+05   -5.64721e+04   -7.05951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93491e+04   -5.68657e+06    1.12936e+06   -4.55721e+06    7.80899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.13003e+02   -1.15841e+01    4.92871e-06


DD  step 48794999  vol min/aver 0.703  load imb.: force  2.5%  pme mesh/force 0.590
           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20850e+04    6.04409e+04    4.08115e+04    3.66835e+03   -9.55797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92905e+04    3.39697e+05    9.12507e+05   -5.64429e+04   -7.05554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92296e+04   -5.68381e+06    1.13330e+06   -4.55051e+06    7.81028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10661e+02   -2.12783e+02   -4.20519e+01    4.82508e-06


DD  step 48799999  vol min/aver 0.699  load imb.: force  2.7%  pme mesh/force 0.573
           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17375e+04    6.05638e+04    4.05402e+04    3.48323e+03   -9.52034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92830e+04    3.39881e+05    9.15926e+05   -5.64363e+04   -7.06158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92914e+04   -5.68683e+06    1.13060e+06   -4.55623e+06    7.81153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.12734e+02   -9.37421e+00    4.88318e-06


DD  step 48804999  vol min/aver 0.717  load imb.: force  2.7%  pme mesh/force 0.579
           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21019e+04    6.02192e+04    4.05977e+04    3.66669e+03   -9.68771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90978e+04    3.39521e+05    9.19881e+05   -5.64295e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91271e+04   -5.68284e+06    1.13026e+06   -4.55258e+06    7.81278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.12683e+02    3.22202e+01    4.91206e-06


DD  step 48809999  vol min/aver 0.690  load imb.: force  4.9%  pme mesh/force 0.586
           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22662e+04    6.08001e+04    4.06665e+04    3.74149e+03   -9.70261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92559e+04    3.39356e+05    9.15992e+05   -5.64965e+04   -7.05613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89919e+04   -5.68126e+06    1.13077e+06   -4.55049e+06    7.81409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.13187e+02    2.01361e+00    4.86755e-06


DD  step 48814999  vol min/aver 0.720  load imb.: force  3.3%  pme mesh/force 0.592
           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20434e+04    6.09582e+04    4.07261e+04    3.51579e+03   -9.60707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93609e+04    3.39039e+05    9.15484e+05   -5.65008e+04   -7.05803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94698e+04   -5.68354e+06    1.13180e+06   -4.55174e+06    7.81537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.13220e+02   -1.40296e+01    4.84239e-06


DD  step 48819999  vol min/aver 0.670  load imb.: force  3.4%  pme mesh/force 0.589
           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21165e+04    6.01564e+04    4.03959e+04    3.51364e+03   -9.53296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91276e+04    3.39620e+05    9.15717e+05   -5.64075e+04   -7.05973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91328e+04   -5.68589e+06    1.13258e+06   -4.55331e+06    7.81653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.12517e+02   -7.73862e+01    4.89672e-06


DD  step 48824999  vol min/aver 0.663  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21474e+04    6.07147e+04    4.02746e+04    3.66620e+03   -9.60541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95490e+04    3.38707e+05    9.17163e+05   -5.64875e+04   -7.05787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93208e+04   -5.68242e+06    1.13139e+06   -4.55103e+06    7.81787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.13120e+02    4.53653e+01    4.93580e-06


DD  step 48829999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24020e+04    6.00137e+04    4.03642e+04    3.75712e+03   -9.41421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91227e+04    3.39397e+05    9.17362e+05   -5.64175e+04   -7.05924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95267e+04   -5.68312e+06    1.12983e+06   -4.55329e+06    7.81919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.12592e+02   -1.85952e+01    4.85658e-06


DD  step 48834999  vol min/aver 0.692  load imb.: force  2.8%  pme mesh/force 0.592
           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20312e+04    6.06057e+04    4.06037e+04    3.53366e+03   -9.52605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93700e+04    3.39551e+05    9.20468e+05   -5.65149e+04   -7.06229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90691e+04   -5.68310e+06    1.13048e+06   -4.55261e+06    7.82047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.13326e+02    5.33636e+01    4.77903e-06


DD  step 48839999  vol min/aver 0.683  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23665e+04    6.08351e+04    4.02686e+04    3.61087e+03   -9.59123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90637e+04    3.38702e+05    9.11664e+05   -5.64727e+04   -7.05242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90006e+04   -5.68298e+06    1.12746e+06   -4.55552e+06    7.82174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09059e+02   -2.13008e+02   -5.17705e+01    4.89766e-06


DD  step 48844999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.579
           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20639e+04    6.13127e+04    4.00710e+04    3.62033e+03   -9.63262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94500e+04    3.39371e+05    9.15746e+05   -5.64728e+04   -7.05733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96931e+04   -5.68211e+06    1.13380e+06   -4.54832e+06    7.82297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.13009e+02   -3.47984e+00    4.89299e-06


DD  step 48849999  vol min/aver 0.695  load imb.: force  3.1%  pme mesh/force 0.598
           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17450e+04    6.12844e+04    4.04780e+04    3.56658e+03   -9.65189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93536e+04    3.39245e+05    9.17728e+05   -5.64458e+04   -7.05899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91719e+04   -5.68252e+06    1.13335e+06   -4.54917e+06    7.82416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.12806e+02    6.15900e+00    4.85277e-06

Writing checkpoint, step 48850600 at Mon Jan 16 22:34:29 2023



DD  step 48854999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.576
           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15957e+04    6.15186e+04    4.04452e+04    3.58699e+03   -9.33672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91916e+04    3.39720e+05    9.17844e+05   -5.64912e+04   -7.06001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96246e+04   -5.68231e+06    1.13187e+06   -4.55044e+06    7.82550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10269e+02   -2.13147e+02   -2.16916e+01    4.88000e-06


DD  step 48859999  vol min/aver 0.696  load imb.: force  3.0%  pme mesh/force 0.581
           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17543e+04    6.06035e+04    4.03553e+04    3.62402e+03   -9.56248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90076e+04    3.38849e+05    9.18866e+05   -5.64321e+04   -7.06269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91721e+04   -5.68645e+06    1.13019e+06   -4.55626e+06    7.82676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.12702e+02    5.07779e+00    4.88249e-06


DD  step 48864999  vol min/aver 0.704  load imb.: force  4.9%  pme mesh/force 0.598
           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16214e+04    6.13140e+04    4.06335e+04    3.49804e+03   -9.40868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92955e+04    3.39279e+05    9.12865e+05   -5.64342e+04   -7.05237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93810e+04   -5.68033e+06    1.13234e+06   -4.54798e+06    7.82806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.12718e+02   -3.70783e+01    4.81939e-06


DD  step 48869999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18393e+04    6.07208e+04    3.99983e+04    3.73351e+03   -9.47460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91023e+04    3.39062e+05    9.18214e+05   -5.64431e+04   -7.06124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91246e+04   -5.68536e+06    1.12900e+06   -4.55636e+06    7.82931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.12785e+02   -2.72867e+00    4.87811e-06


DD  step 48874999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.591
           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15004e+04    6.08415e+04    3.99976e+04    3.61102e+03   -9.49474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95802e+04    3.39035e+05    9.15436e+05   -5.64494e+04   -7.05554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94974e+04   -5.68198e+06    1.12697e+06   -4.55501e+06    7.83070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08927e+02   -2.12833e+02   -1.53304e+01    4.92984e-06


DD  step 48879999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.573
           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21716e+04    6.03433e+04    4.07731e+04    3.57806e+03   -9.61797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93674e+04    3.39490e+05    9.18568e+05   -5.64132e+04   -7.06370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95681e+04   -5.68587e+06    1.13131e+06   -4.55457e+06    7.83183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.12560e+02   -1.55055e+01    4.93387e-06


DD  step 48884999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.564
           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16835e+04    6.08545e+04    4.03550e+04    3.80538e+03   -9.50717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93493e+04    3.39290e+05    9.18745e+05   -5.64154e+04   -7.06040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94881e+04   -5.68275e+06    1.13046e+06   -4.55229e+06    7.83314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.12576e+02    5.39121e+01    4.85712e-06


DD  step 48889999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18225e+04    6.08763e+04    4.04886e+04    3.66045e+03   -9.59048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92686e+04    3.39341e+05    9.19969e+05   -5.64534e+04   -7.06405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91255e+04   -5.68554e+06    1.13020e+06   -4.55534e+06    7.83440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.12863e+02    2.98971e+01    4.86351e-06


DD  step 48894999  vol min/aver 0.718  load imb.: force  3.3%  pme mesh/force 0.595
           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20261e+04    6.04079e+04    4.05416e+04    3.59803e+03   -9.54379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92542e+04    3.39418e+05    9.19496e+05   -5.63776e+04   -7.06288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89778e+04   -5.68508e+06    1.13267e+06   -4.55240e+06    7.83570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.12292e+02   -3.42367e+01    4.73814e-06


DD  step 48899999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.598
           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25543e+04    6.04758e+04    4.05231e+04    3.70552e+03   -9.42462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89674e+04    3.39347e+05    9.15324e+05   -5.64176e+04   -7.05659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88931e+04   -5.68264e+06    1.12900e+06   -4.55364e+06    7.83691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.12593e+02   -8.29685e+01    4.81823e-06


DD  step 48904999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.591
           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18879e+04    6.01486e+04    4.01113e+04    3.62795e+03   -9.51289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92539e+04    3.39862e+05    9.14484e+05   -5.64209e+04   -7.05860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94510e+04   -5.68571e+06    1.12884e+06   -4.55687e+06    7.83821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.12618e+02   -5.45899e+01    4.83213e-06


DD  step 48909999  vol min/aver 0.702  load imb.: force  3.0%  pme mesh/force 0.585
           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20306e+04    6.06661e+04    4.01638e+04    3.69663e+03   -9.41280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91903e+04    3.39402e+05    9.16546e+05   -5.64651e+04   -7.05821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90976e+04   -5.68329e+06    1.13043e+06   -4.55286e+06    7.83945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.12951e+02   -9.58556e+00    4.94792e-06


DD  step 48914999  vol min/aver 0.654  load imb.: force  2.7%  pme mesh/force 0.574
           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16673e+04    6.01170e+04    4.05216e+04    3.59442e+03   -9.53910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92505e+04    3.39429e+05    9.19514e+05   -5.63913e+04   -7.06343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88305e+04   -5.68644e+06    1.13066e+06   -4.55578e+06    7.84069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.12395e+02    1.80415e+01    4.88584e-06


DD  step 48919999  vol min/aver 0.680  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18992e+04    6.09775e+04    4.07772e+04    3.68852e+03   -9.50570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93543e+04    3.40258e+05    9.15413e+05   -5.64873e+04   -7.05774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91884e+04   -5.68218e+06    1.13442e+06   -4.54776e+06    7.84205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10969e+02   -2.13118e+02    3.20582e+01    4.93844e-06


DD  step 48924999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.601
           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    6.07495e+04    4.06645e+04    3.81736e+03   -9.59608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95181e+04    3.39872e+05    9.20596e+05   -5.64325e+04   -7.06543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91289e+04   -5.68545e+06    1.13322e+06   -4.55223e+06    7.84330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.12705e+02    9.35880e+01    4.90993e-06


DD  step 48929999  vol min/aver 0.690  load imb.: force  4.1%  pme mesh/force 0.602
           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17322e+04    6.03791e+04    4.01968e+04    3.74238e+03   -9.46773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93456e+04    3.40627e+05    9.16386e+05   -5.64432e+04   -7.06305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93789e+04   -5.68718e+06    1.13342e+06   -4.55376e+06    7.84453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.12786e+02   -1.56527e+01    4.86541e-06


DD  step 48934999  vol min/aver 0.695  load imb.: force  3.3%  pme mesh/force 0.583
           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19726e+04    6.05108e+04    4.04871e+04    3.62827e+03   -9.52126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91380e+04    3.38950e+05    9.16445e+05   -5.64472e+04   -7.05795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94758e+04   -5.68331e+06    1.12922e+06   -4.55409e+06    7.84586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.12816e+02   -2.89316e+01    4.88577e-06


DD  step 48939999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.597
           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17720e+04    6.06228e+04    4.07271e+04    3.73223e+03   -9.54913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92977e+04    3.40022e+05    9.17953e+05   -5.63322e+04   -7.05928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89566e+04   -5.68208e+06    1.13327e+06   -4.54881e+06    7.84709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.11951e+02   -2.33145e+00    4.92520e-06


DD  step 48944999  vol min/aver 0.729  load imb.: force  3.8%  pme mesh/force 0.586
           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20482e+04    6.12137e+04    4.02550e+04    3.55927e+03   -9.54161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92609e+04    3.39743e+05    9.16433e+05   -5.64385e+04   -7.05672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89323e+04   -5.68126e+06    1.13044e+06   -4.55082e+06    7.84842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.12751e+02   -4.21703e+01    4.89261e-06


DD  step 48949999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.572
           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17922e+04    6.13284e+04    4.02944e+04    3.73667e+03   -9.34697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90728e+04    3.39031e+05    9.18776e+05   -5.64703e+04   -7.05778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91293e+04   -5.68044e+06    1.13241e+06   -4.54802e+06    7.84968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.12990e+02    6.69167e+01    4.89221e-06


DD  step 48954999  vol min/aver 0.688  load imb.: force  3.4%  pme mesh/force 0.576
           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17054e+04    6.04197e+04    4.02552e+04    3.65222e+03   -9.53864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92769e+04    3.39626e+05    9.17659e+05   -5.64049e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89315e+04   -5.68559e+06    1.13026e+06   -4.55533e+06    7.85086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.12498e+02   -1.82384e+01    4.89823e-06


DD  step 48959999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.579
           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17825e+04    6.13885e+04    4.05533e+04    3.61655e+03   -9.61864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93859e+04    3.40162e+05    9.19250e+05   -5.64649e+04   -7.06295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90891e+04   -5.68380e+06    1.13272e+06   -4.55108e+06    7.85225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10502e+02   -2.12949e+02    3.19974e+01    4.76567e-06


DD  step 48964999  vol min/aver 0.671  load imb.: force  2.9%  pme mesh/force 0.587
           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18528e+04    6.08794e+04    4.02580e+04    3.60560e+03   -9.66069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91975e+04    3.39231e+05    9.17274e+05   -5.64941e+04   -7.06038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90479e+04   -5.68519e+06    1.13095e+06   -4.55424e+06    7.85346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.13169e+02   -3.22652e+01    4.89738e-06


DD  step 48969999  vol min/aver 0.709  load imb.: force  2.6%  pme mesh/force 0.589
           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18945e+04    6.07473e+04    4.03679e+04    3.61824e+03   -9.44871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95296e+04    3.39668e+05    9.18992e+05   -5.64574e+04   -7.05927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91000e+04   -5.68126e+06    1.13060e+06   -4.55066e+06    7.85466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.12893e+02    6.27317e+01    4.88040e-06


DD  step 48974999  vol min/aver 0.671  load imb.: force  4.5%  pme mesh/force 0.591
           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17631e+04    6.13376e+04    4.03032e+04    3.69772e+03   -9.47596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94756e+04    3.39364e+05    9.15768e+05   -5.64893e+04   -7.05970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92589e+04   -5.68470e+06    1.13473e+06   -4.54997e+06    7.85595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.13133e+02    1.57904e+01    4.88965e-06


DD  step 48979999  vol min/aver 0.677  load imb.: force  3.9%  pme mesh/force 0.597
           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22125e+04    6.08495e+04    4.03698e+04    3.61411e+03   -9.52135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91084e+04    3.39821e+05    9.16002e+05   -5.64421e+04   -7.06266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90652e+04   -5.68758e+06    1.13175e+06   -4.55583e+06    7.85716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.12778e+02   -2.45009e+01    4.83145e-06


DD  step 48984999  vol min/aver 0.696  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20952e+04    6.07365e+04    4.04113e+04    3.47105e+03   -9.42394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90501e+04    3.40046e+05    9.18794e+05   -5.64611e+04   -7.06682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89420e+04   -5.68915e+06    1.12975e+06   -4.55940e+06    7.85856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.12920e+02   -5.31061e+01    4.92074e-06


DD  step 48989999  vol min/aver 0.667  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21664e+04    6.09459e+04    4.09185e+04    3.59662e+03   -9.68251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94761e+04    3.39826e+05    9.18114e+05   -5.64590e+04   -7.05802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91205e+04   -5.68000e+06    1.13493e+06   -4.54507e+06    7.85978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.12905e+02    2.84429e+01    4.90883e-06


DD  step 48994999  vol min/aver 0.688  load imb.: force  3.5%  pme mesh/force 0.592
           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19707e+04    6.04780e+04    4.02879e+04    3.59233e+03   -9.55833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94092e+04    3.40107e+05    9.18933e+05   -5.64892e+04   -7.06101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88762e+04   -5.68341e+06    1.13237e+06   -4.55104e+06    7.86103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.13132e+02    2.16392e+01    4.92318e-06


DD  step 48999999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.586
           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16376e+04    6.11379e+04    4.02675e+04    3.56124e+03   -9.56687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95026e+04    3.39064e+05    9.13608e+05   -5.64157e+04   -7.05553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92993e+04   -5.68343e+06    1.13099e+06   -4.55244e+06    7.86231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.12579e+02   -5.57836e+01    4.94986e-06


DD  step 49004999  vol min/aver 0.694  load imb.: force  3.1%  pme mesh/force 0.594
           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18433e+04    6.08570e+04    4.04043e+04    3.68349e+03   -9.48939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95618e+04    3.39712e+05    9.19179e+05   -5.63890e+04   -7.06180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93337e+04   -5.68310e+06    1.12849e+06   -4.55460e+06    7.86357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.12378e+02    2.95706e+01    4.88454e-06


DD  step 49009999  vol min/aver 0.681  load imb.: force  2.7%  pme mesh/force 0.580
           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17238e+04    6.03983e+04    4.02754e+04    3.64829e+03   -9.55822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94800e+04    3.38840e+05    9.19610e+05   -5.64738e+04   -7.06192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95196e+04   -5.68446e+06    1.12712e+06   -4.55734e+06    7.86482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08968e+02   -2.13017e+02    7.56393e+01    4.89889e-06


DD  step 49014999  vol min/aver 0.709  load imb.: force  3.9%  pme mesh/force 0.587
           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25158e+04    6.12362e+04    4.05089e+04    3.54942e+03   -9.60348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90283e+04    3.39196e+05    9.15984e+05   -5.64657e+04   -7.05571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94486e+04   -5.68032e+06    1.13220e+06   -4.54812e+06    7.86609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.12956e+02   -2.90751e+01    4.87863e-06


DD  step 49019999  vol min/aver 0.678  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16846e+04    6.06739e+04    4.05327e+04    3.69312e+03   -9.57507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95604e+04    3.39375e+05    9.14207e+05   -5.63566e+04   -7.05680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94094e+04   -5.68360e+06    1.12793e+06   -4.55567e+06    7.86738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.12134e+02   -2.96664e+00    4.90518e-06


DD  step 49024999  vol min/aver 0.696  load imb.: force  4.3%  pme mesh/force 0.597
           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18311e+04    6.07425e+04    4.07200e+04    3.62823e+03   -9.67113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94908e+04    3.39617e+05    9.15553e+05   -5.64748e+04   -7.05326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90982e+04   -5.67872e+06    1.13277e+06   -4.54595e+06    7.86857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.13023e+02    1.30766e+01    4.98448e-06

Writing checkpoint, step 49026750 at Mon Jan 16 22:49:29 2023



DD  step 49029999  vol min/aver 0.702  load imb.: force  2.8%  pme mesh/force 0.571
           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16220e+04    6.11094e+04    4.03937e+04    3.54077e+03   -9.65578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95055e+04    3.38745e+05    9.18965e+05   -5.64645e+04   -7.06171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90380e+04   -5.68491e+06    1.12994e+06   -4.55497e+06    7.86990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.12947e+02    3.10882e+01    4.95374e-06


DD  step 49034999  vol min/aver 0.707  load imb.: force  3.1%  pme mesh/force 0.585
           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23883e+04    6.03751e+04    4.05647e+04    3.71364e+03   -9.68886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92507e+04    3.38216e+05    9.17045e+05   -5.65053e+04   -7.05772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90725e+04   -5.68329e+06    1.13044e+06   -4.55285e+06    7.87116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.13254e+02    1.54075e+01    4.86287e-06


DD  step 49039999  vol min/aver 0.672  load imb.: force  3.6%  pme mesh/force 0.591
           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16857e+04    6.09801e+04    4.02316e+04    3.84260e+03   -9.52265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93677e+04    3.39816e+05    9.21148e+05   -5.65206e+04   -7.06620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91827e+04   -5.68599e+06    1.13167e+06   -4.55432e+06    7.87247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.13369e+02    4.77966e+01    4.89179e-06


DD  step 49044999  vol min/aver 0.702  load imb.: force  3.7%  pme mesh/force 0.597
           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    6.03929e+04    4.03814e+04    3.75850e+03   -9.65529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92405e+04    3.38628e+05    9.17148e+05   -5.64942e+04   -7.05725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94066e+04   -5.68265e+06    1.13248e+06   -4.55017e+06    7.87361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.13170e+02    3.42401e+00    4.93792e-06


DD  step 49049999  vol min/aver 0.668  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19593e+04    6.05750e+04    4.04111e+04    3.58479e+03   -9.69530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93130e+04    3.38802e+05    9.17974e+05   -5.64273e+04   -7.06156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90142e+04   -5.68605e+06    1.13009e+06   -4.55596e+06    7.87495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.12666e+02   -1.72059e+01    4.91408e-06


DD  step 49054999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.594
           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17627e+04    6.10334e+04    4.01149e+04    3.67168e+03   -9.70367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91101e+04    3.40138e+05    9.15529e+05   -5.64624e+04   -7.05546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92020e+04   -5.68106e+06    1.12809e+06   -4.55297e+06    7.87623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.12930e+02   -4.87021e+00    4.93310e-06


DD  step 49059999  vol min/aver 0.678  load imb.: force  2.9%  pme mesh/force 0.578
           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17640e+04    6.09534e+04    4.03125e+04    3.57679e+03   -9.54352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93287e+04    3.39100e+05    9.18213e+05   -5.64017e+04   -7.05942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92655e+04   -5.68286e+06    1.13003e+06   -4.55283e+06    7.87749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.12473e+02    1.67848e+01    4.84864e-06


DD  step 49064999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16090e+04    6.10682e+04    4.04460e+04    3.53286e+03   -9.80236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94838e+04    3.39596e+05    9.11768e+05   -5.64281e+04   -7.04962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89371e+04   -5.67941e+06    1.13240e+06   -4.54700e+06    7.87867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.12672e+02   -7.86246e+00    4.87519e-06


DD  step 49069999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13104e+04    6.06168e+04    4.01583e+04    3.63304e+03   -9.63246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95095e+04    3.40038e+05    9.18928e+05   -5.63992e+04   -7.06069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94045e+04   -5.68313e+06    1.12853e+06   -4.55459e+06    7.87998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.12455e+02    4.98792e+01    4.89010e-06


DD  step 49074999  vol min/aver 0.681  load imb.: force  2.4%  pme mesh/force 0.576
           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17600e+04    6.10774e+04    4.04919e+04    3.68925e+03   -9.57319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92989e+04    3.40387e+05    9.16492e+05   -5.63972e+04   -7.05976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91818e+04   -5.68335e+06    1.13031e+06   -4.55304e+06    7.88130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.12439e+02    6.07518e+00    4.96401e-06


DD  step 49079999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20585e+04    6.02560e+04    4.05893e+04    3.66155e+03   -9.63905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94514e+04    3.39651e+05    9.14143e+05   -5.64435e+04   -7.05155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92201e+04   -5.67860e+06    1.13289e+06   -4.54571e+06    7.88256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.12788e+02   -5.44315e+00    4.97925e-06


DD  step 49084999  vol min/aver 0.720  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22731e+04    6.13055e+04    4.06115e+04    3.75317e+03   -9.69063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92160e+04    3.39861e+05    9.16073e+05   -5.63927e+04   -7.05949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92912e+04   -5.68318e+06    1.13363e+06   -4.54955e+06    7.88380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.12406e+02   -7.36490e+01    4.85901e-06


DD  step 49089999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18614e+04    6.11030e+04    4.03388e+04    3.81479e+03   -9.62699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94615e+04    3.39475e+05    9.16946e+05   -5.64469e+04   -7.06331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89642e+04   -5.68742e+06    1.12660e+06   -4.56082e+06    7.88505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08824e+02   -2.12813e+02    2.95036e+01    4.95911e-06


DD  step 49094999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.601
           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15463e+04    6.05848e+04    4.02803e+04    3.78574e+03   -9.50875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93904e+04    3.40208e+05    9.15636e+05   -5.65147e+04   -7.05330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89912e+04   -5.67890e+06    1.13156e+06   -4.54733e+06    7.88627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.13324e+02    5.08350e+01    4.82089e-06


DD  step 49099999  vol min/aver 0.648  load imb.: force  4.6%  pme mesh/force 0.589
           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17854e+04    6.02914e+04    4.02519e+04    3.61626e+03   -9.57927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92061e+04    3.39718e+05    9.18401e+05   -5.65011e+04   -7.06492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91038e+04   -5.68863e+06    1.12644e+06   -4.56218e+06    7.88759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08781e+02   -2.13222e+02    4.14565e+01    4.83828e-06


DD  step 49104999  vol min/aver 0.696  load imb.: force  3.4%  pme mesh/force 0.573
           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15900e+04    6.07902e+04    4.03151e+04    3.55316e+03   -9.52930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91811e+04    3.39583e+05    9.15208e+05   -5.64641e+04   -7.06117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93211e+04   -5.68762e+06    1.12741e+06   -4.56022e+06    7.88883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09045e+02   -2.12943e+02    2.17924e+01    4.86997e-06


DD  step 49109999  vol min/aver 0.689  load imb.: force  3.4%  pme mesh/force 0.588
           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18644e+04    6.13406e+04    4.04099e+04    3.49072e+03   -9.52815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93212e+04    3.40407e+05    9.17568e+05   -5.64751e+04   -7.05837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94540e+04   -5.68052e+06    1.12844e+06   -4.55209e+06    7.89010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09328e+02   -2.13026e+02    1.69588e+01    4.90463e-06


DD  step 49114999  vol min/aver 0.674  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17913e+04    5.99762e+04    4.02099e+04    3.51777e+03   -9.45575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94452e+04    3.40407e+05    9.15413e+05   -5.64512e+04   -7.05869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90906e+04   -5.68475e+06    1.12920e+06   -4.55555e+06    7.89121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.12846e+02   -2.18168e+01    4.92298e-06


DD  step 49119999  vol min/aver 0.714  load imb.: force  3.6%  pme mesh/force 0.581
           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25735e+04    6.08432e+04    4.01907e+04    3.51799e+03   -9.59021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89947e+04    3.39005e+05    9.14663e+05   -5.64117e+04   -7.05361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91315e+04   -5.68069e+06    1.13168e+06   -4.54901e+06    7.89247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.12548e+02   -4.23172e+01    4.83672e-06


DD  step 49124999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.592
           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19937e+04    6.09779e+04    4.02433e+04    3.60816e+03   -9.53203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94169e+04    3.39500e+05    9.20528e+05   -5.65577e+04   -7.06799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92499e+04   -5.68856e+06    1.13033e+06   -4.55823e+06    7.89382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.13649e+02    5.99816e+01    4.83776e-06


DD  step 49129999  vol min/aver 0.693  load imb.: force  3.4%  pme mesh/force 0.575
           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15537e+04    6.09665e+04    4.03748e+04    3.56603e+03   -9.73380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93659e+04    3.39700e+05    9.19254e+05   -5.64696e+04   -7.06547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93003e+04   -5.68759e+06    1.13241e+06   -4.55518e+06    7.89503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.12985e+02    2.49863e+01    4.86109e-06


DD  step 49134999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18394e+04    6.06025e+04    4.04333e+04    3.51838e+03   -9.67373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93006e+04    3.39583e+05    9.16119e+05   -5.64122e+04   -7.05994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92282e+04   -5.68540e+06    1.12750e+06   -4.55790e+06    7.89630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09072e+02   -2.12553e+02    2.13187e+00    4.88551e-06


DD  step 49139999  vol min/aver 0.693  load imb.: force  2.9%  pme mesh/force 0.590
           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20960e+04    5.99886e+04    4.06968e+04    3.62846e+03   -9.46651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94346e+04    3.39347e+05    9.19508e+05   -5.65712e+04   -7.06519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91798e+04   -5.68735e+06    1.13190e+06   -4.55545e+06    7.89748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.13751e+02    6.27762e+01    4.92624e-06


DD  step 49144999  vol min/aver 0.687  load imb.: force  3.9%  pme mesh/force 0.602
           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19518e+04    6.01452e+04    4.00914e+04    3.58822e+03   -9.52567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92916e+04    3.39014e+05    9.15652e+05   -5.65289e+04   -7.05987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92810e+04   -5.68691e+06    1.12853e+06   -4.55837e+06    7.89881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09354e+02   -2.13432e+02    4.63994e+00    4.84045e-06


DD  step 49149999  vol min/aver 0.702  load imb.: force  3.3%  pme mesh/force 0.587
           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14019e+04    6.11418e+04    4.01960e+04    3.56999e+03   -9.48482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95824e+04    3.40331e+05    9.09264e+05   -5.64487e+04   -7.04842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91715e+04   -5.67970e+06    1.12803e+06   -4.55166e+06    7.90007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.12827e+02   -5.20475e+01    4.90246e-06


DD  step 49154999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14271e+04    6.11346e+04    4.02882e+04    3.56895e+03   -9.55678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93498e+04    3.40568e+05    9.18986e+05   -5.65802e+04   -7.06524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91346e+04   -5.68692e+06    1.13442e+06   -4.55250e+06    7.90141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10968e+02   -2.13819e+02    6.71132e+01    4.94475e-06


DD  step 49159999  vol min/aver 0.682  load imb.: force  2.3%  pme mesh/force 0.578
           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21769e+04    6.08322e+04    4.03321e+04    3.66980e+03   -9.41354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95136e+04    3.39542e+05    9.15124e+05   -5.64513e+04   -7.05699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92087e+04   -5.68245e+06    1.13052e+06   -4.55194e+06    7.90262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.12847e+02    1.25266e+01    4.84775e-06


DD  step 49164999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16995e+04    6.13293e+04    4.02889e+04    3.58519e+03   -9.30152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91458e+04    3.38622e+05    9.15670e+05   -5.64342e+04   -7.05797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93515e+04   -5.68402e+06    1.13133e+06   -4.55269e+06    7.90378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.12718e+02   -7.74803e+00    4.83732e-06


DD  step 49169999  vol min/aver 0.706  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16289e+04    6.01643e+04    4.03201e+04    3.80121e+03   -9.66042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93404e+04    3.40569e+05    9.14999e+05   -5.64198e+04   -7.05840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91041e+04   -5.68456e+06    1.13011e+06   -4.55445e+06    7.90513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.12610e+02   -2.26514e+00    4.97377e-06


DD  step 49174999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.593
           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22212e+04    6.09226e+04    4.01975e+04    3.56321e+03   -9.32168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91034e+04    3.39632e+05    9.13445e+05   -5.64681e+04   -7.05441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91092e+04   -5.68201e+06    1.13434e+06   -4.54766e+06    7.90634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.12973e+02   -1.84906e+01    4.84724e-06


DD  step 49179999  vol min/aver 0.705  load imb.: force  3.9%  pme mesh/force 0.580
           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15285e+04    6.02427e+04    4.03547e+04    3.70121e+03   -9.49422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93260e+04    3.39612e+05    9.14363e+05   -5.64292e+04   -7.05654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93848e+04   -5.68396e+06    1.12804e+06   -4.55592e+06    7.90762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09218e+02   -2.12681e+02   -1.33517e+01    4.83729e-06


DD  step 49184999  vol min/aver 0.719  load imb.: force  3.1%  pme mesh/force 0.574
           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23001e+04    6.09807e+04    4.02216e+04    3.72078e+03   -9.51306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91506e+04    3.38737e+05    9.14238e+05   -5.64386e+04   -7.05330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91377e+04   -5.68076e+06    1.12993e+06   -4.55083e+06    7.90890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.12751e+02   -3.67639e+01    4.85511e-06


DD  step 49189999  vol min/aver 0.713  load imb.: force  4.3%  pme mesh/force 0.600
           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18320e+04    6.06904e+04    4.01486e+04    3.60199e+03   -9.43804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92546e+04    3.39140e+05    9.13983e+05   -5.64875e+04   -7.05786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89723e+04   -5.68617e+06    1.13050e+06   -4.55567e+06    7.91012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.13120e+02   -1.07884e+01    4.94088e-06


DD  step 49194999  vol min/aver 0.678  load imb.: force  2.7%  pme mesh/force 0.589
           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18250e+04    6.07243e+04    4.02303e+04    3.62243e+03   -9.66952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96091e+04    3.39877e+05    9.18683e+05   -5.65118e+04   -7.06052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91690e+04   -5.68296e+06    1.12885e+06   -4.55411e+06    7.91144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.13302e+02    5.77743e+01    4.85767e-06


DD  step 49199999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23147e+04    6.08507e+04    4.02218e+04    3.64607e+03   -9.61678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94387e+04    3.39225e+05    9.19143e+05   -5.64164e+04   -7.05805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94823e+04   -5.67976e+06    1.13029e+06   -4.54947e+06    7.91273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.12584e+02    3.83568e+01    4.77988e-06

Writing checkpoint, step 49202900 at Mon Jan 16 23:04:29 2023



DD  step 49204999  vol min/aver 0.697  load imb.: force  3.3%  pme mesh/force 0.572
           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19202e+04    6.14237e+04    4.04613e+04    3.59729e+03   -9.62219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95074e+04    3.38558e+05    9.16429e+05   -5.64546e+04   -7.05539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93303e+04   -5.68024e+06    1.13210e+06   -4.54814e+06    7.91392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.12872e+02    3.36082e+01    4.81162e-06


DD  step 49209999  vol min/aver 0.700  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21055e+04    6.10892e+04    4.02796e+04    3.70381e+03   -9.44354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92376e+04    3.39232e+05    9.19322e+05   -5.64651e+04   -7.06340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94447e+04   -5.68490e+06    1.13016e+06   -4.55474e+06    7.91524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.12951e+02    3.51913e+01    4.81745e-06


DD  step 49214999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.576
           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20458e+04    6.05942e+04    4.02511e+04    3.82615e+03   -9.40823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93775e+04    3.39828e+05    9.19328e+05   -5.65216e+04   -7.06555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90806e+04   -5.68714e+06    1.13413e+06   -4.55302e+06    7.91649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.13376e+02    1.02932e+02    4.89617e-06


DD  step 49219999  vol min/aver 0.691  load imb.: force  2.6%  pme mesh/force 0.574
           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16901e+04    6.03537e+04    4.03060e+04    3.62274e+03   -9.36759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94174e+04    3.39488e+05    9.17956e+05   -5.64937e+04   -7.06494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89021e+04   -5.68907e+06    1.12862e+06   -4.56045e+06    7.91775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.13166e+02    3.91874e+01    4.83374e-06


DD  step 49224999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.592
           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24852e+04    6.11589e+04    3.99717e+04    3.69391e+03   -9.51499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92763e+04    3.39396e+05    9.17979e+05   -5.63971e+04   -7.06006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96312e+04   -5.68238e+06    1.12839e+06   -4.55399e+06    7.91911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.12439e+02   -1.67735e+01    4.85117e-06


DD  step 49229999  vol min/aver 0.705  load imb.: force  3.3%  pme mesh/force 0.596
           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18336e+04    6.05979e+04    4.05487e+04    3.87377e+03   -9.63030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92752e+04    3.39624e+05    9.13922e+05   -5.63662e+04   -7.05297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89943e+04   -5.68030e+06    1.13282e+06   -4.54748e+06    7.92026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.12206e+02   -5.50370e+01    4.87394e-06


DD  step 49234999  vol min/aver 0.709  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.11167e+04    4.04013e+04    3.62067e+03   -9.53247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93280e+04    3.38724e+05    9.19209e+05   -5.65034e+04   -7.06576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90730e+04   -5.68858e+06    1.13293e+06   -4.55565e+06    7.92159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.13240e+02    5.93394e+01    4.80307e-06


DD  step 49239999  vol min/aver 0.683  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21096e+04    6.07897e+04    4.02860e+04    3.63613e+03   -9.59550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92120e+04    3.39872e+05    9.16140e+05   -5.64797e+04   -7.06124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93534e+04   -5.68592e+06    1.12751e+06   -4.55840e+06    7.92289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.13061e+02   -1.70168e+01    4.81495e-06


DD  step 49244999  vol min/aver 0.708  load imb.: force  2.5%  pme mesh/force 0.576
           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20386e+04    6.14511e+04    4.04467e+04    3.52356e+03   -9.35587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91958e+04    3.38786e+05    9.15589e+05   -5.65169e+04   -7.05897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90637e+04   -5.68475e+06    1.13213e+06   -4.55261e+06    7.92410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.13341e+02   -9.43114e+00    4.82879e-06


DD  step 49249999  vol min/aver 0.711  load imb.: force  2.1%  pme mesh/force 0.578
           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16627e+04    6.13872e+04    4.06528e+04    3.63397e+03   -9.73152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93829e+04    3.39258e+05    9.21201e+05   -5.64604e+04   -7.06413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92205e+04   -5.68392e+06    1.12945e+06   -4.55448e+06    7.92539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.12916e+02    5.43845e+01    4.85022e-06


DD  step 49254999  vol min/aver 0.688  load imb.: force  2.5%  pme mesh/force 0.572
           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20648e+04    6.12805e+04    4.05926e+04    3.65219e+03   -9.62727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94275e+04    3.38558e+05    9.10427e+05   -5.64600e+04   -7.04649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93255e+04   -5.67725e+06    1.12873e+06   -4.54852e+06    7.92662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.12913e+02   -4.72283e+01    4.78454e-06


DD  step 49259999  vol min/aver 0.691  load imb.: force  2.8%  pme mesh/force 0.585
           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19255e+04    6.05101e+04    4.03014e+04    3.52729e+03   -9.34111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92873e+04    3.38827e+05    9.16699e+05   -5.65343e+04   -7.05963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93325e+04   -5.68510e+06    1.12786e+06   -4.55723e+06    7.92787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.13473e+02    5.62664e+01    4.83174e-06


DD  step 49264999  vol min/aver 0.693  load imb.: force  3.8%  pme mesh/force 0.596
           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22957e+04    6.20198e+04    4.03699e+04    3.59404e+03   -9.43654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93746e+04    3.39320e+05    9.16920e+05   -5.63641e+04   -7.05214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93545e+04   -5.67470e+06    1.13308e+06   -4.54161e+06    7.92918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.12190e+02    2.82120e+01    4.88838e-06


DD  step 49269999  vol min/aver 0.696  load imb.: force  2.4%  pme mesh/force 0.634
           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17521e+04    6.05683e+04    4.02660e+04    3.84316e+03   -9.32321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92257e+04    3.38860e+05    9.21706e+05   -5.64838e+04   -7.06134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91552e+04   -5.68177e+06    1.12914e+06   -4.55263e+06    7.93040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.13091e+02    6.44784e+01    4.78692e-06


DD  step 49274999  vol min/aver 0.693  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17028e+04    6.10080e+04    4.04431e+04    3.56991e+03   -9.50569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92673e+04    3.39753e+05    9.15712e+05   -5.64400e+04   -7.05607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95994e+04   -5.68096e+06    1.13557e+06   -4.54539e+06    7.93164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11283e+02   -2.12761e+02    1.34898e+00    4.86746e-06


DD  step 49279999  vol min/aver 0.687  load imb.: force  3.1%  pme mesh/force 0.577
           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17338e+04    6.07742e+04    4.03521e+04    3.60136e+03   -9.56125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92079e+04    3.39557e+05    9.15510e+05   -5.64742e+04   -7.05638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92760e+04   -5.68241e+06    1.12829e+06   -4.55411e+06    7.93295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09288e+02   -2.13019e+02   -6.65915e+00    4.82225e-06


DD  step 49284999  vol min/aver 0.664  load imb.: force  2.5%  pme mesh/force 0.579
           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16672e+04    6.14870e+04    4.00894e+04    3.42796e+03   -9.39186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93914e+04    3.39112e+05    9.18958e+05   -5.65147e+04   -7.05807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92473e+04   -5.68060e+06    1.13223e+06   -4.54837e+06    7.93426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.13324e+02    6.60158e+01    4.86765e-06


DD  step 49289999  vol min/aver 0.700  load imb.: force  3.7%  pme mesh/force 0.578
           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15297e+04    6.06790e+04    4.04983e+04    3.60515e+03   -9.50682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93463e+04    3.39746e+05    9.15797e+05   -5.65232e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90776e+04   -5.68462e+06    1.12897e+06   -4.55565e+06    7.93548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.13389e+02   -1.59358e+00    4.85707e-06


DD  step 49294999  vol min/aver 0.663  load imb.: force  4.0%  pme mesh/force 0.567
           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20442e+04    6.04850e+04    4.02876e+04    3.70289e+03   -9.52655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94200e+04    3.40539e+05    9.14987e+05   -5.65050e+04   -7.05837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91384e+04   -5.68380e+06    1.12888e+06   -4.55492e+06    7.93678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.13252e+02   -8.06520e+00    4.80386e-06


DD  step 49299999  vol min/aver 0.671  load imb.: force  6.8%  pme mesh/force 0.619
           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19142e+04    6.10866e+04    4.02388e+04    3.56978e+03   -9.35188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90755e+04    3.39338e+05    9.14298e+05   -5.65048e+04   -7.06108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92212e+04   -5.68819e+06    1.12998e+06   -4.55822e+06    7.93799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.13250e+02   -5.94947e+01    4.87526e-06


DD  step 49304999  vol min/aver 0.698  load imb.: force  5.6%  pme mesh/force 0.614
           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20645e+04    6.03730e+04    4.02553e+04    3.56590e+03   -9.46134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93266e+04    3.39757e+05    9.19869e+05   -5.65346e+04   -7.06789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89515e+04   -5.68972e+06    1.13194e+06   -4.55778e+06    7.93920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.13475e+02    3.13659e+01    4.78674e-06


DD  step 49309999  vol min/aver 0.685  load imb.: force  4.3%  pme mesh/force 0.565
           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19719e+04    6.15408e+04    4.04307e+04    3.50015e+03   -9.35903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93193e+04    3.39686e+05    9.19757e+05   -5.64362e+04   -7.05836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94549e+04   -5.67850e+06    1.13252e+06   -4.54598e+06    7.94060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.12733e+02    5.22896e+01    4.79855e-06


DD  step 49314999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.597
           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24710e+04    6.13678e+04    4.05234e+04    3.52499e+03   -9.45295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93313e+04    3.39391e+05    9.13708e+05   -5.64256e+04   -7.04910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89793e+04   -5.67569e+06    1.13238e+06   -4.54331e+06    7.94176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.12653e+02   -9.79233e+00    4.83154e-06


DD  step 49319999  vol min/aver 0.688  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18138e+04    6.01150e+04    4.02025e+04    3.78116e+03   -9.62162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92642e+04    3.39814e+05    9.13446e+05   -5.64906e+04   -7.05507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91713e+04   -5.68357e+06    1.13023e+06   -4.55334e+06    7.94297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.13143e+02   -7.45961e+00    4.81723e-06


DD  step 49324999  vol min/aver 0.702  load imb.: force  2.2%  pme mesh/force 0.574
           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    6.11426e+04    4.05400e+04    3.71641e+03   -9.48561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94097e+04    3.40510e+05    9.17023e+05   -5.63963e+04   -7.06193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91277e+04   -5.68483e+06    1.12910e+06   -4.55572e+06    7.94436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.12433e+02   -9.30605e+00    4.76327e-06


DD  step 49329999  vol min/aver 0.700  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21410e+04    6.03170e+04    4.04506e+04    3.55626e+03   -9.44399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92086e+04    3.39798e+05    9.15500e+05   -5.64611e+04   -7.05951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90761e+04   -5.68536e+06    1.12900e+06   -4.55636e+06    7.94555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.12920e+02    6.79002e+00    4.88947e-06


DD  step 49334999  vol min/aver 0.704  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20922e+04    6.00100e+04    4.02149e+04    3.85843e+03   -9.52661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93515e+04    3.39296e+05    9.14895e+05   -5.64426e+04   -7.06013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93727e+04   -5.68701e+06    1.13159e+06   -4.55542e+06    7.94680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.12781e+02   -5.00926e+01    4.86448e-06


DD  step 49339999  vol min/aver 0.700  load imb.: force  3.6%  pme mesh/force 0.600
           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16605e+04    6.10810e+04    4.01536e+04    3.57096e+03   -9.37766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91347e+04    3.39531e+05    9.14137e+05   -5.65484e+04   -7.05798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92934e+04   -5.68534e+06    1.13029e+06   -4.55505e+06    7.94809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.13579e+02   -2.97859e+01    4.78874e-06


DD  step 49344999  vol min/aver 0.713  load imb.: force  3.3%  pme mesh/force 0.590
           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22158e+04    6.14108e+04    4.03481e+04    3.65080e+03   -9.57014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91439e+04    3.38578e+05    9.18982e+05   -5.63680e+04   -7.05578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92546e+04   -5.67814e+06    1.13160e+06   -4.54654e+06    7.94924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.12220e+02    1.02297e+01    4.83087e-06


DD  step 49349999  vol min/aver 0.700  load imb.: force  2.8%  pme mesh/force 0.582
           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    6.09049e+04    4.00378e+04    3.66576e+03   -9.59125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93022e+04    3.39327e+05    9.15785e+05   -5.64450e+04   -7.05643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90911e+04   -5.68278e+06    1.12856e+06   -4.55422e+06    7.95052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.12799e+02   -8.50348e+00    4.82333e-06


DD  step 49354999  vol min/aver 0.684  load imb.: force  2.8%  pme mesh/force 0.590
           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18319e+04    6.00434e+04    4.04115e+04    3.55805e+03   -9.57676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94439e+04    3.40668e+05    9.20193e+05   -5.64739e+04   -7.06806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92626e+04   -5.68870e+06    1.13711e+06   -4.55159e+06    7.95179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11705e+02   -2.13017e+02    4.04959e+01    4.84051e-06


DD  step 49359999  vol min/aver 0.718  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20070e+04    6.07365e+04    4.03170e+04    3.68400e+03   -9.52666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94216e+04    3.39296e+05    9.14782e+05   -5.64667e+04   -7.05501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91362e+04   -5.68162e+06    1.13161e+06   -4.55001e+06    7.95303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.12963e+02   -7.59372e+00    4.87066e-06


DD  step 49364999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.587
           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18519e+04    6.16906e+04    4.02667e+04    3.79616e+03   -9.51650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94216e+04    3.38938e+05    9.14682e+05   -5.64154e+04   -7.05374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94475e+04   -5.67958e+06    1.13031e+06   -4.54927e+06    7.95436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.12577e+02    1.66266e+01    4.86037e-06


DD  step 49369999  vol min/aver 0.690  load imb.: force  3.3%  pme mesh/force 0.581
           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20414e+04    6.09290e+04    4.04472e+04    3.66169e+03   -9.55462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93183e+04    3.39909e+05    9.17980e+05   -5.65012e+04   -7.06016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92887e+04   -5.68264e+06    1.13144e+06   -4.55119e+06    7.95556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.13223e+02    2.45251e+01    4.85771e-06


DD  step 49374999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.597
           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19266e+04    6.08376e+04    4.06691e+04    3.76904e+03   -9.50486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92308e+04    3.38761e+05    9.13478e+05   -5.64810e+04   -7.05504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92097e+04   -5.68315e+06    1.12930e+06   -4.55385e+06    7.95677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.13070e+02   -3.80012e+01    4.85460e-06

Writing checkpoint, step 49378500 at Mon Jan 16 23:19:29 2023



DD  step 49379999  vol min/aver 0.703  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22394e+04    6.14208e+04    4.04458e+04    3.73396e+03   -9.64340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93333e+04    3.39779e+05    9.18716e+05   -5.64877e+04   -7.06290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.87273e+04   -5.68464e+06    1.13427e+06   -4.55037e+06    7.95808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.13121e+02    1.95512e+01    4.89314e-06


DD  step 49384999  vol min/aver 0.710  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18096e+04    5.94255e+04    4.04809e+04    3.54349e+03   -9.68467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92390e+04    3.39833e+05    9.19251e+05   -5.64053e+04   -7.06510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91340e+04   -5.68847e+06    1.12869e+06   -4.55978e+06    7.95927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.12500e+02   -7.12265e+00    4.88399e-06


DD  step 49389999  vol min/aver 0.717  load imb.: force  2.8%  pme mesh/force 0.588
           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14665e+04    6.07143e+04    4.03481e+04    3.58290e+03   -9.60598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91080e+04    3.40048e+05    9.13419e+05   -5.64222e+04   -7.05573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91250e+04   -5.68395e+06    1.13032e+06   -4.55363e+06    7.96053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09844e+02   -2.12627e+02   -2.11666e+01    4.82718e-06


DD  step 49394999  vol min/aver 0.660  load imb.: force  4.5%  pme mesh/force 0.601
           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17201e+04    6.09185e+04    4.06378e+04    3.62324e+03   -9.50110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93121e+04    3.38787e+05    9.17899e+05   -5.64433e+04   -7.06237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94276e+04   -5.68599e+06    1.13297e+06   -4.55302e+06    7.96172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.12786e+02    3.27455e+01    4.87338e-06


DD  step 49399999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.578
           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18298e+04    6.06588e+04    4.02386e+04    3.76246e+03   -9.57984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94072e+04    3.39578e+05    9.16466e+05   -5.64703e+04   -7.05624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90123e+04   -5.68134e+06    1.13007e+06   -4.55127e+06    7.96306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.12990e+02    3.59157e+01    4.91058e-06


DD  step 49404999  vol min/aver 0.689  load imb.: force  3.0%  pme mesh/force 0.597
           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12432e+04    6.01719e+04    4.02687e+04    3.55221e+03   -9.33413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93607e+04    3.39846e+05    9.15471e+05   -5.63754e+04   -7.06088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91622e+04   -5.68751e+06    1.12689e+06   -4.56062e+06    7.96428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08903e+02   -2.12275e+02   -3.63074e+01    4.85377e-06


DD  step 49409999  vol min/aver 0.696  load imb.: force  3.6%  pme mesh/force 0.584
           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18805e+04    6.11657e+04    4.04216e+04    3.80897e+03   -9.48473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93044e+04    3.39064e+05    9.17764e+05   -5.64886e+04   -7.06220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90836e+04   -5.68568e+06    1.13114e+06   -4.55454e+06    7.96566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.13128e+02    6.67332e+00    4.85840e-06


DD  step 49414999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.576
           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22478e+04    6.01449e+04    4.06820e+04    3.70103e+03   -9.58417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94539e+04    3.39405e+05    9.14801e+05   -5.64184e+04   -7.05569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93836e+04   -5.68188e+06    1.13011e+06   -4.55177e+06    7.96682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.12599e+02   -3.60841e+00    4.85048e-06


DD  step 49419999  vol min/aver 0.701  load imb.: force  3.4%  pme mesh/force 0.584
           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20680e+04    6.13774e+04    4.06187e+04    3.74513e+03   -9.49475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94848e+04    3.38793e+05    9.16835e+05   -5.64343e+04   -7.05573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90395e+04   -5.67970e+06    1.13315e+06   -4.54654e+06    7.96814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10621e+02   -2.12719e+02    1.94023e+01    4.83957e-06


DD  step 49424999  vol min/aver 0.696  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16517e+04    6.09541e+04    4.04936e+04    3.62484e+03   -9.63200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94169e+04    3.39554e+05    9.19614e+05   -5.64761e+04   -7.06612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90731e+04   -5.68785e+06    1.13318e+06   -4.55467e+06    7.96936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.13034e+02    4.40992e+01    4.78929e-06


DD  step 49429999  vol min/aver 0.717  load imb.: force  3.0%  pme mesh/force 0.597
           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17312e+04    6.07239e+04    4.05471e+04    3.63052e+03   -9.44575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96068e+04    3.39364e+05    9.17681e+05   -5.64700e+04   -7.06163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90638e+04   -5.68520e+06    1.13214e+06   -4.55306e+06    7.97068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.12988e+02    3.00042e+01    4.83947e-06


DD  step 49434999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.582
           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14817e+04    6.12659e+04    4.06283e+04    3.64984e+03   -9.61911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96169e+04    3.38682e+05    9.18000e+05   -5.65003e+04   -7.06450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90082e+04   -5.68829e+06    1.13333e+06   -4.55496e+06    7.97191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.13216e+02    3.47808e+01    4.92213e-06


DD  step 49439999  vol min/aver 0.717  load imb.: force  4.0%  pme mesh/force 0.597
           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20644e+04    6.05206e+04    4.03141e+04    3.64909e+03   -9.52336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92489e+04    3.38477e+05    9.19083e+05   -5.64710e+04   -7.06059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91461e+04   -5.68408e+06    1.12960e+06   -4.55448e+06    7.97321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.12995e+02    4.38186e+01    4.81391e-06


DD  step 49444999  vol min/aver 0.697  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20550e+04    6.04162e+04    4.04602e+04    3.72561e+03   -9.41702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93689e+04    3.39043e+05    9.16465e+05   -5.64927e+04   -7.05987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90307e+04   -5.68521e+06    1.13173e+06   -4.55348e+06    7.97443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.13159e+02   -7.55988e+00    4.87262e-06


DD  step 49449999  vol min/aver 0.710  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21803e+04    6.02802e+04    4.03782e+04    3.57952e+03   -9.29231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92439e+04    3.38805e+05    9.13441e+05   -5.64797e+04   -7.05221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92893e+04   -5.68078e+06    1.12658e+06   -4.55420e+06    7.97568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08818e+02   -2.13061e+02   -4.17849e+01    4.86472e-06


DD  step 49454999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.578
           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19639e+04    6.14749e+04    4.03824e+04    3.72567e+03   -9.59338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92351e+04    3.39257e+05    9.17427e+05   -5.64113e+04   -7.05930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93020e+04   -5.68254e+06    1.13066e+06   -4.55187e+06    7.97702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.12546e+02   -2.26192e+01    4.89217e-06


DD  step 49459999  vol min/aver 0.708  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21406e+04    6.08121e+04    4.03222e+04    3.68590e+03   -9.66473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90694e+04    3.38764e+05    9.20746e+05   -5.64378e+04   -7.06402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92700e+04   -5.68531e+06    1.13302e+06   -4.55230e+06    7.97825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.12745e+02    2.18645e+01    4.85612e-06


DD  step 49464999  vol min/aver 0.718  load imb.: force  4.3%  pme mesh/force 0.601
           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16677e+04    6.14161e+04    4.05916e+04    3.68147e+03   -9.65681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94348e+04    3.38759e+05    9.15920e+05   -5.64828e+04   -7.05313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90059e+04   -5.67879e+06    1.13392e+06   -4.54487e+06    7.97950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10830e+02   -2.13084e+02    3.85602e+01    4.87122e-06


DD  step 49469999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21898e+04    6.07032e+04    3.99318e+04    3.68667e+03   -9.42959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91539e+04    3.38427e+05    9.12036e+05   -5.64109e+04   -7.05092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92125e+04   -5.68142e+06    1.12884e+06   -4.55258e+06    7.98079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.12543e+02   -7.53963e+01    4.86959e-06


DD  step 49474999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.588
           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22376e+04    6.05327e+04    4.01266e+04    3.70101e+03   -9.66480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93266e+04    3.39228e+05    9.18191e+05   -5.64730e+04   -7.05977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91970e+04   -5.68337e+06    1.13174e+06   -4.55163e+06    7.98211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.13010e+02    1.62525e+01    4.92545e-06


DD  step 49479999  vol min/aver 0.703  load imb.: force  3.9%  pme mesh/force 0.592
           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18381e+04    6.05730e+04    4.04853e+04    3.62068e+03   -9.42904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92531e+04    3.38293e+05    9.19380e+05   -5.64174e+04   -7.06139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94229e+04   -5.68437e+06    1.13023e+06   -4.55414e+06    7.98327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.12591e+02    1.12512e+01    4.82953e-06


DD  step 49484999  vol min/aver 0.714  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17308e+04    6.02208e+04    4.06371e+04    3.56952e+03   -9.42159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92391e+04    3.38867e+05    9.09828e+05   -5.63763e+04   -7.05218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94026e+04   -5.68448e+06    1.13395e+06   -4.55053e+06    7.98453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.12282e+02   -1.09332e+02    4.84576e-06


DD  step 49489999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14508e+04    6.13849e+04    4.06408e+04    3.73119e+03   -9.51700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93627e+04    3.39229e+05    9.20189e+05   -5.64548e+04   -7.06410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95265e+04   -5.68456e+06    1.13304e+06   -4.55152e+06    7.98581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.12873e+02    8.50600e+01    4.80550e-06


DD  step 49494999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15687e+04    6.01801e+04    4.00400e+04    3.49654e+03   -9.40039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91449e+04    3.39675e+05    9.21193e+05   -5.65097e+04   -7.07232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86880e+04   -5.69424e+06    1.13419e+06   -4.56005e+06    7.98707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.13287e+02    1.61444e+01    4.91115e-06


DD  step 49499999  vol min/aver 0.691  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16914e+04    6.06760e+04    4.03209e+04    3.58062e+03   -9.49908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93622e+04    3.39887e+05    9.16921e+05   -5.64986e+04   -7.06384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94731e+04   -5.68793e+06    1.13108e+06   -4.55685e+06    7.98838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.13203e+02    1.46672e+01    4.81946e-06


DD  step 49504999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.580
           Step           Time
       49505000    99010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17167e+04    6.06343e+04    4.03735e+04    3.83081e+03   -9.49501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92242e+04    3.39458e+05    9.12881e+05   -5.63599e+04   -7.05451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92691e+04   -5.68298e+06    1.13069e+06   -4.55228e+06    7.98959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.12159e+02   -7.88012e+01    4.81223e-06


DD  step 49509999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18603e+04    6.05461e+04    4.01986e+04    3.62526e+03   -9.46612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92296e+04    3.38986e+05    9.16353e+05   -5.64769e+04   -7.06078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90292e+04   -5.68690e+06    1.13016e+06   -4.55674e+06    7.99088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.13039e+02   -4.10719e+01    4.82967e-06


DD  step 49514999  vol min/aver 0.688  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22373e+04    6.09745e+04    4.02450e+04    3.64656e+03   -9.49407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94245e+04    3.39295e+05    9.17874e+05   -5.64226e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92459e+04   -5.68184e+06    1.13243e+06   -4.54941e+06    7.99218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10423e+02   -2.12631e+02   -4.77618e+00    4.83488e-06


DD  step 49519999  vol min/aver 0.726  load imb.: force  3.1%  pme mesh/force 0.595
           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16412e+04    6.05831e+04    3.99815e+04    3.71924e+03   -9.28696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91837e+04    3.40051e+05    9.14926e+05   -5.64495e+04   -7.05735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91318e+04   -5.68387e+06    1.13197e+06   -4.55190e+06    7.99339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.12833e+02   -4.72318e+01    4.82072e-06


DD  step 49524999  vol min/aver 0.698  load imb.: force  2.8%  pme mesh/force 0.596
           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21894e+04    6.08092e+04    4.04120e+04    3.66330e+03   -9.45283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91121e+04    3.39686e+05    9.16474e+05   -5.65155e+04   -7.05863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93254e+04   -5.68293e+06    1.13476e+06   -4.54817e+06    7.99466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11061e+02   -2.13330e+02   -6.74535e+00    4.85105e-06


DD  step 49529999  vol min/aver 0.705  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23161e+04    6.03354e+04    4.04116e+04    3.57489e+03   -9.48964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92638e+04    3.39240e+05    9.16610e+05   -5.64429e+04   -7.05877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94073e+04   -5.68354e+06    1.12763e+06   -4.55591e+06    7.99592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09107e+02   -2.12783e+02   -4.61486e+01    4.76130e-06


DD  step 49534999  vol min/aver 0.687  load imb.: force  2.8%  pme mesh/force 0.569
           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20688e+04    6.09443e+04    4.03282e+04    3.81156e+03   -9.51481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92114e+04    3.39186e+05    9.18859e+05   -5.65069e+04   -7.05977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93827e+04   -5.68200e+06    1.13109e+06   -4.55091e+06    7.99718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.13266e+02    3.84394e+01    4.84957e-06


DD  step 49539999  vol min/aver 0.717  load imb.: force  3.7%  pme mesh/force 0.583
           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22356e+04    6.05033e+04    4.03342e+04    3.53058e+03   -9.65122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93521e+04    3.40232e+05    9.18019e+05   -5.64578e+04   -7.05958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94998e+04   -5.68199e+06    1.13370e+06   -4.54829e+06    7.99845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.12896e+02    1.35967e+01    4.78775e-06


DD  step 49544999  vol min/aver 0.722  load imb.: force  2.4%  pme mesh/force 0.584
           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18608e+04    6.10312e+04    4.02953e+04    3.76984e+03   -9.55214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93110e+04    3.39442e+05    9.14166e+05   -5.64220e+04   -7.05794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93617e+04   -5.68468e+06    1.13207e+06   -4.55261e+06    7.99965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.12626e+02   -5.01004e+01    4.85076e-06


DD  step 49549999  vol min/aver 0.694  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22516e+04    6.06131e+04    4.02160e+04    3.63936e+03   -9.53233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95186e+04    3.40668e+05    9.15828e+05   -5.64988e+04   -7.05997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90092e+04   -5.68426e+06    1.13119e+06   -4.55307e+06    8.00098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.13204e+02   -2.04358e+01    4.86245e-06

Writing checkpoint, step 49554400 at Mon Jan 16 23:34:29 2023



DD  step 49554999  vol min/aver 0.729  load imb.: force  3.5%  pme mesh/force 0.577
           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23670e+04    6.01172e+04    4.01559e+04    3.65474e+03   -9.48881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94372e+04    3.39639e+05    9.15316e+05   -5.64732e+04   -7.05853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94841e+04   -5.68432e+06    1.13452e+06   -4.54981e+06    8.00213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10994e+02   -2.13012e+02    1.69785e+01    4.85406e-06


DD  step 49559999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.581
           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19767e+04    6.00488e+04    4.04162e+04    3.72783e+03   -9.68586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91936e+04    3.40192e+05    9.17553e+05   -5.64989e+04   -7.06179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90239e+04   -5.68584e+06    1.12908e+06   -4.55676e+06    8.00345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.13206e+02   -9.09659e+00    4.87569e-06


DD  step 49564999  vol min/aver 0.689  load imb.: force  3.8%  pme mesh/force 0.592
           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22269e+04    6.04609e+04    4.04797e+04    3.74509e+03   -9.52013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91586e+04    3.39144e+05    9.14859e+05   -5.64617e+04   -7.06174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91409e+04   -5.68850e+06    1.12765e+06   -4.56085e+06    8.00475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.12925e+02   -4.71639e+01    4.86430e-06


DD  step 49569999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.593
           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26285e+04    6.08269e+04    4.03271e+04    3.60929e+03   -9.48275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93776e+04    3.39286e+05    9.16843e+05   -5.64812e+04   -7.05784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94021e+04   -5.68151e+06    1.13152e+06   -4.54998e+06    8.00600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.13072e+02   -1.84724e+01    4.81931e-06


DD  step 49574999  vol min/aver 0.708  load imb.: force  3.0%  pme mesh/force 0.577
           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18607e+04    6.07481e+04    4.04710e+04    3.65202e+03   -9.54017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92823e+04    3.38951e+05    9.14503e+05   -5.64616e+04   -7.05470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93139e+04   -5.68192e+06    1.12861e+06   -4.55330e+06    8.00724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.12924e+02   -1.49316e+01    4.82202e-06


DD  step 49579999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.585
           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21219e+04    6.10237e+04    4.03451e+04    3.67185e+03   -9.32744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92919e+04    3.38533e+05    9.12896e+05   -5.65112e+04   -7.05080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92313e+04   -5.67952e+06    1.13161e+06   -4.54791e+06    8.00846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.13298e+02    9.50795e+00    4.77830e-06


DD  step 49584999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.593
           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16891e+04    6.07044e+04    4.03919e+04    3.57499e+03   -9.63460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93867e+04    3.39525e+05    9.16584e+05   -5.64389e+04   -7.05866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91389e+04   -5.68374e+06    1.13180e+06   -4.55194e+06    8.00974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.12753e+02   -2.60010e-02    4.89535e-06


DD  step 49589999  vol min/aver 0.678  load imb.: force  3.4%  pme mesh/force 0.583
           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15560e+04    6.14628e+04    4.01956e+04    3.73375e+03   -9.48267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94738e+04    3.39460e+05    9.13970e+05   -5.64881e+04   -7.06117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92289e+04   -5.68806e+06    1.13148e+06   -4.55658e+06    8.01096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.13124e+02   -1.10074e+01    4.81385e-06


DD  step 49594999  vol min/aver 0.695  load imb.: force  4.5%  pme mesh/force 0.597
           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18407e+04    6.08925e+04    4.04284e+04    3.70328e+03   -9.41439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92727e+04    3.39672e+05    9.14153e+05   -5.63883e+04   -7.05375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91260e+04   -5.68046e+06    1.13031e+06   -4.55016e+06    8.01218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.12373e+02   -3.44940e-01    4.93304e-06


DD  step 49599999  vol min/aver 0.685  load imb.: force  3.3%  pme mesh/force 0.575
           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.11065e+04    4.03057e+04    3.66948e+03   -9.60250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94918e+04    3.39982e+05    9.17946e+05   -5.64514e+04   -7.05929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93084e+04   -5.68181e+06    1.12873e+06   -4.55309e+06    8.01343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.12848e+02    3.50636e+01    4.82307e-06


DD  step 49604999  vol min/aver 0.663  load imb.: force  2.7%  pme mesh/force 0.586
           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19737e+04    6.08658e+04    4.02245e+04    3.65471e+03   -9.64493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94329e+04    3.38819e+05    9.14602e+05   -5.65352e+04   -7.05495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91260e+04   -5.68243e+06    1.13220e+06   -4.55023e+06    8.01466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10359e+02   -2.13479e+02   -9.34752e+00    4.86253e-06


DD  step 49609999  vol min/aver 0.702  load imb.: force  3.2%  pme mesh/force 0.588
           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18513e+04    6.08171e+04    4.05452e+04    3.67390e+03   -9.72169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93703e+04    3.40169e+05    9.19069e+05   -5.65439e+04   -7.06054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90739e+04   -5.68223e+06    1.13149e+06   -4.55074e+06    8.01602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.13545e+02    8.85512e+01    4.78447e-06


DD  step 49614999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.596
           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19485e+04    6.07954e+04    3.99709e+04    3.53170e+03   -9.53494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93132e+04    3.38758e+05    9.18002e+05   -5.64508e+04   -7.06044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94200e+04   -5.68468e+06    1.12718e+06   -4.55750e+06    8.01720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08983e+02   -2.12843e+02    8.45190e+00    4.78991e-06


DD  step 49619999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.578
           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20493e+04    6.04355e+04    4.01338e+04    3.64000e+03   -9.57456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91706e+04    3.39407e+05    9.17671e+05   -5.64530e+04   -7.06093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93870e+04   -5.68507e+06    1.12959e+06   -4.55547e+06    8.01848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.12859e+02   -1.35173e+00    4.75990e-06


DD  step 49624999  vol min/aver 0.698  load imb.: force  3.8%  pme mesh/force 0.590
           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19341e+04    6.08513e+04    4.00035e+04    3.57645e+03   -9.45244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92622e+04    3.38726e+05    9.15928e+05   -5.65040e+04   -7.05874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92204e+04   -5.68519e+06    1.13514e+06   -4.55005e+06    8.01972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11166e+02   -2.13244e+02    2.41548e+01    4.80300e-06


DD  step 49629999  vol min/aver 0.687  load imb.: force  2.9%  pme mesh/force 0.574
           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14869e+04    5.99078e+04    4.02438e+04    3.68021e+03   -9.45802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93555e+04    3.40005e+05    9.10492e+05   -5.64145e+04   -7.05357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91565e+04   -5.68512e+06    1.12858e+06   -4.55654e+06    8.02104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.12569e+02   -6.04428e+01    4.81407e-06


DD  step 49634999  vol min/aver 0.682  load imb.: force  2.7%  pme mesh/force 0.575
           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17400e+04    6.06010e+04    4.03438e+04    3.67574e+03   -9.41448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93642e+04    3.38836e+05    9.17860e+05   -5.64257e+04   -7.06065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92286e+04   -5.68484e+06    1.13072e+06   -4.55412e+06    8.02227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.12654e+02    4.49553e+01    4.79047e-06


DD  step 49639999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.588
           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19765e+04    6.03828e+04    4.02640e+04    3.74319e+03   -9.50486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92233e+04    3.39114e+05    9.20140e+05   -5.64921e+04   -7.06869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90739e+04   -5.69077e+06    1.13300e+06   -4.55776e+06    8.02352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.13154e+02    2.29346e+01    4.79435e-06


DD  step 49644999  vol min/aver 0.690  load imb.: force  2.9%  pme mesh/force 0.576
           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14945e+04    6.11476e+04    4.01835e+04    3.44466e+03   -9.69142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94045e+04    3.39090e+05    9.20455e+05   -5.65295e+04   -7.06613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90261e+04   -5.68811e+06    1.13114e+06   -4.55697e+06    8.02488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.13436e+02    8.20515e+01    4.86907e-06


DD  step 49649999  vol min/aver 0.692  load imb.: force  3.0%  pme mesh/force 0.584
           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14052e+04    6.11261e+04    4.03313e+04    3.87062e+03   -9.52963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95518e+04    3.38666e+05    9.23522e+05   -5.64983e+04   -7.06979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92837e+04   -5.68806e+06    1.13261e+06   -4.55545e+06    8.02610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.13201e+02    9.04971e+01    4.79540e-06


DD  step 49654999  vol min/aver 0.679  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20942e+04    6.09250e+04    4.05133e+04    3.62582e+03   -9.57319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93522e+04    3.38214e+05    9.15225e+05   -5.64701e+04   -7.05540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92500e+04   -5.68224e+06    1.13302e+06   -4.54923e+06    8.02733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.12988e+02    1.87391e+01    4.81339e-06


DD  step 49659999  vol min/aver 0.709  load imb.: force  3.2%  pme mesh/force 0.577
           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17169e+04    6.05017e+04    4.04198e+04    3.55993e+03   -9.65015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.96488e+04    3.39610e+05    9.16833e+05   -5.64948e+04   -7.06266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91732e+04   -5.68734e+06    1.12923e+06   -4.55812e+06    8.02864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.13175e+02    1.12350e+01    4.77418e-06


DD  step 49664999  vol min/aver 0.721  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19725e+04    6.13563e+04    4.03481e+04    3.73811e+03   -9.63576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90439e+04    3.39241e+05    9.14942e+05   -5.64742e+04   -7.05378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93246e+04   -5.67992e+06    1.13294e+06   -4.54698e+06    8.02979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.13019e+02   -1.07225e+01    4.85320e-06


DD  step 49669999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.587
           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21323e+04    6.09991e+04    4.00490e+04    3.47295e+03   -9.52644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90842e+04    3.38721e+05    9.15478e+05   -5.63952e+04   -7.05609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90906e+04   -5.68298e+06    1.12751e+06   -4.55547e+06    8.03109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.12425e+02   -3.45156e+01    4.80237e-06


DD  step 49674999  vol min/aver 0.693  load imb.: force  2.7%  pme mesh/force 0.583
           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23486e+04    6.08269e+04    4.01124e+04    3.51053e+03   -9.42130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93887e+04    3.39555e+05    9.20187e+05   -5.64697e+04   -7.06311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92116e+04   -5.68386e+06    1.13183e+06   -4.55203e+06    8.03238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.12985e+02    2.43612e+01    4.79516e-06


DD  step 49679999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.597
           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18495e+04    6.10191e+04    4.03419e+04    3.52105e+03   -9.67555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91630e+04    3.39364e+05    9.13892e+05   -5.64564e+04   -7.05623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93935e+04   -5.68382e+06    1.12826e+06   -4.55556e+06    8.03357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.12885e+02   -1.91778e+01    4.85423e-06


DD  step 49684999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.579
           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24123e+04    6.05934e+04    3.99597e+04    3.53372e+03   -9.57047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91545e+04    3.38905e+05    9.14872e+05   -5.64748e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90995e+04   -5.68998e+06    1.13212e+06   -4.55786e+06    8.03483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.13024e+02   -7.02689e+01    4.76226e-06


DD  step 49689999  vol min/aver 0.691  load imb.: force  3.5%  pme mesh/force 0.579
           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19222e+04    6.08523e+04    4.04853e+04    3.62910e+03   -9.66375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92450e+04    3.39061e+05    9.19612e+05   -5.64216e+04   -7.06157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89704e+04   -5.68388e+06    1.13088e+06   -4.55300e+06    8.03612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.12623e+02    2.90938e+01    4.73824e-06


DD  step 49694999  vol min/aver 0.697  load imb.: force  2.6%  pme mesh/force 0.572
           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19045e+04    6.08568e+04    3.98800e+04    3.53791e+03   -9.51417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94585e+04    3.39716e+05    9.15427e+05   -5.64397e+04   -7.06179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91850e+04   -5.68778e+06    1.12764e+06   -4.56015e+06    8.03743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09108e+02   -2.12759e+02   -9.47308e+00    4.81587e-06


DD  step 49699999  vol min/aver 0.711  load imb.: force  3.8%  pme mesh/force 0.580
           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21421e+04    6.10458e+04    4.03297e+04    3.60015e+03   -9.62131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92871e+04    3.39217e+05    9.12177e+05   -5.64909e+04   -7.05089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88651e+04   -5.68033e+06    1.13161e+06   -4.54872e+06    8.03865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.13145e+02   -6.82973e+00    4.78072e-06


DD  step 49704999  vol min/aver 0.680  load imb.: force  2.4%  pme mesh/force 0.582
           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23504e+04    6.02645e+04    4.03311e+04    3.69922e+03   -9.58295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91334e+04    3.40201e+05    9.15006e+05   -5.64861e+04   -7.05615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91902e+04   -5.68204e+06    1.13206e+06   -4.54998e+06    8.03988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.13109e+02    6.97859e+00    4.85766e-06


DD  step 49709999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.588
           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15757e+04    6.07983e+04    4.00076e+04    3.54439e+03   -9.62272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91362e+04    3.40007e+05    9.14842e+05   -5.64213e+04   -7.05957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90839e+04   -5.68662e+06    1.13029e+06   -4.55633e+06    8.04115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.12621e+02   -4.75013e+01    4.82757e-06


DD  step 49714999  vol min/aver 0.689  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19241e+04    6.09057e+04    4.03695e+04    3.70559e+03   -9.43386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92742e+04    3.39469e+05    9.21761e+05   -5.64956e+04   -7.06946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89488e+04   -5.68904e+06    1.13497e+06   -4.55406e+06    8.04244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11119e+02   -2.13180e+02    4.47016e+01    4.84139e-06


DD  step 49719999  vol min/aver 0.683  load imb.: force  2.6%  pme mesh/force 0.582
           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14978e+04    6.04337e+04    4.05110e+04    3.59469e+03   -9.45137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91944e+04    3.39234e+05    9.17197e+05   -5.64487e+04   -7.05973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90506e+04   -5.68491e+06    1.13338e+06   -4.55153e+06    8.04365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10683e+02   -2.12827e+02    2.17703e+01    4.83368e-06


DD  step 49724999  vol min/aver 0.680  load imb.: force  4.5%  pme mesh/force 0.635
           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17234e+04    6.13035e+04    4.01736e+04    3.77908e+03   -9.56569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93711e+04    3.39703e+05    9.16551e+05   -5.64720e+04   -7.06061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91093e+04   -5.68493e+06    1.13502e+06   -4.54991e+06    8.04499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11133e+02   -2.13003e+02    3.14413e+01    4.84682e-06


DD  step 49729999  vol min/aver 0.695  load imb.: force  4.3%  pme mesh/force 0.577
           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19170e+04    6.08357e+04    4.02533e+04    3.63240e+03   -9.50722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92737e+04    3.39504e+05    9.17232e+05   -5.64334e+04   -7.05801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93526e+04   -5.68195e+06    1.13263e+06   -4.54933e+06    8.04629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.12712e+02    1.12764e+01    4.75974e-06

Writing checkpoint, step 49730300 at Mon Jan 16 23:49:29 2023



DD  step 49734999  vol min/aver 0.682  load imb.: force  2.6%  pme mesh/force 0.578
           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.06367e+04    4.03299e+04    3.68618e+03   -9.59464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93318e+04    3.40004e+05    9.20933e+05   -5.65159e+04   -7.06550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93426e+04   -5.68563e+06    1.13173e+06   -4.55390e+06    8.04753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.13334e+02    7.29322e+01    4.79935e-06


DD  step 49739999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17377e+04    6.04720e+04    4.01475e+04    3.65272e+03   -9.36088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93967e+04    3.39150e+05    9.10826e+05   -5.64807e+04   -7.05317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91688e+04   -5.68446e+06    1.13021e+06   -4.55425e+06    8.04871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.13069e+02   -5.59914e+01    4.82910e-06


DD  step 49744999  vol min/aver 0.705  load imb.: force  2.7%  pme mesh/force 0.587
           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21114e+04    6.05672e+04    4.06201e+04    3.62811e+03   -9.51405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93818e+04    3.40202e+05    9.16376e+05   -5.64321e+04   -7.06021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93929e+04   -5.68388e+06    1.13114e+06   -4.55274e+06    8.05005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.12702e+02   -2.98103e+01    4.81313e-06


DD  step 49749999  vol min/aver 0.711  load imb.: force  2.7%  pme mesh/force 0.595
           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10342e+04    6.06059e+04    4.04011e+04    3.44451e+03   -9.68299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93235e+04    3.39495e+05    9.19174e+05   -5.64436e+04   -7.06709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93255e+04   -5.69042e+06    1.12817e+06   -4.56225e+06    8.05125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09254e+02   -2.12789e+02    1.43887e+01    4.86256e-06


DD  step 49754999  vol min/aver 0.723  load imb.: force  2.8%  pme mesh/force 0.577
           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18233e+04    6.05489e+04    4.04163e+04    3.64292e+03   -9.66054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91063e+04    3.39056e+05    9.18931e+05   -5.64531e+04   -7.06084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93692e+04   -5.68406e+06    1.12871e+06   -4.55535e+06    8.05253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.12860e+02    3.69392e+01    4.77561e-06


DD  step 49759999  vol min/aver 0.701  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19631e+04    6.09710e+04    4.04547e+04    3.64872e+03   -9.71191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94158e+04    3.39254e+05    9.17311e+05   -5.64412e+04   -7.06118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91085e+04   -5.68521e+06    1.13390e+06   -4.55131e+06    8.05378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.12770e+02    1.89630e+01    4.78941e-06


DD  step 49764999  vol min/aver 0.696  load imb.: force  2.9%  pme mesh/force 0.571
           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17260e+04    6.10368e+04    4.02528e+04    3.66508e+03   -9.64773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92803e+04    3.40043e+05    9.16083e+05   -5.64008e+04   -7.05522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90566e+04   -5.68012e+06    1.12758e+06   -4.55254e+06    8.05508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09093e+02   -2.12467e+02    7.03781e+00    4.80434e-06


DD  step 49769999  vol min/aver 0.695  load imb.: force  2.7%  pme mesh/force 0.597
           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20993e+04    6.09666e+04    4.01729e+04    3.62966e+03   -9.66213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92997e+04    3.39390e+05    9.13498e+05   -5.63450e+04   -7.05386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95020e+04   -5.68131e+06    1.12917e+06   -4.55213e+06    8.05632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.12047e+02   -6.82580e+01    4.78917e-06


DD  step 49774999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.591
           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15080e+04    6.07794e+04    4.03910e+04    3.69856e+03   -9.56765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94199e+04    3.39963e+05    9.13448e+05   -5.64520e+04   -7.05586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93660e+04   -5.68331e+06    1.13349e+06   -4.54982e+06    8.05755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.12852e+02   -2.33127e+01    4.87237e-06


DD  step 49779999  vol min/aver 0.695  load imb.: force  2.8%  pme mesh/force 0.574
           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16130e+04    5.99842e+04    4.03884e+04    3.70594e+03   -9.65496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91957e+04    3.39058e+05    9.17166e+05   -5.65083e+04   -7.06234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86985e+04   -5.68869e+06    1.12639e+06   -4.56230e+06    8.05882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08766e+02   -2.13276e+02   -7.62366e+00    4.71618e-06


DD  step 49784999  vol min/aver 0.698  load imb.: force  3.6%  pme mesh/force 0.594
           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21189e+04    6.08374e+04    4.03988e+04    3.60585e+03   -9.69677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89114e+04    3.39415e+05    9.17761e+05   -5.64289e+04   -7.06059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91573e+04   -5.68451e+06    1.13125e+06   -4.55327e+06    8.06008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.12678e+02   -3.77290e+01    4.82930e-06


DD  step 49789999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.595
           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19232e+04    6.09951e+04    4.02919e+04    3.59788e+03   -9.42903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93378e+04    3.39748e+05    9.15504e+05   -5.63075e+04   -7.05578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96491e+04   -5.68047e+06    1.13244e+06   -4.54803e+06    8.06136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.11765e+02   -3.46339e+01    4.82746e-06


DD  step 49794999  vol min/aver 0.689  load imb.: force  2.8%  pme mesh/force 0.580
           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14562e+04    5.99417e+04    4.01255e+04    3.55964e+03   -9.46426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91648e+04    3.39842e+05    9.19595e+05   -5.63386e+04   -7.06597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89715e+04   -5.68912e+06    1.12701e+06   -4.56211e+06    8.06255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08936e+02   -2.11999e+02   -3.03436e+01    4.81375e-06


DD  step 49799999  vol min/aver 0.714  load imb.: force  3.0%  pme mesh/force 0.590
           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17118e+04    6.14983e+04    4.02421e+04    3.80123e+03   -9.52862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92973e+04    3.39212e+05    9.16443e+05   -5.64451e+04   -7.05669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94292e+04   -5.68103e+06    1.13376e+06   -4.54727e+06    8.06382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.12800e+02    4.05391e+01    4.84676e-06


DD  step 49804999  vol min/aver 0.714  load imb.: force  2.7%  pme mesh/force 0.582
           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19455e+04    6.10169e+04    4.04551e+04    3.55950e+03   -9.40898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93199e+04    3.38715e+05    9.20352e+05   -5.64275e+04   -7.06185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88771e+04   -5.68344e+06    1.12979e+06   -4.55365e+06    8.06511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.12668e+02    4.67661e+01    4.71939e-06


DD  step 49809999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17882e+04    6.05374e+04    4.03949e+04    3.61905e+03   -9.51841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93282e+04    3.40013e+05    9.22866e+05   -5.64998e+04   -7.06856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93071e+04   -5.68672e+06    1.13231e+06   -4.55441e+06    8.06630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.13212e+02    9.15962e+01    4.83931e-06


DD  step 49814999  vol min/aver 0.714  load imb.: force  3.4%  pme mesh/force 0.578
           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18595e+04    6.02018e+04    4.04003e+04    3.55543e+03   -9.47715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94107e+04    3.39714e+05    9.18316e+05   -5.64212e+04   -7.05808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91823e+04   -5.68134e+06    1.13412e+06   -4.54722e+06    8.06753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10885e+02   -2.12620e+02    5.86489e+01    4.84293e-06


DD  step 49819999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23706e+04    6.04317e+04    4.01835e+04    3.60447e+03   -9.53714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92143e+04    3.39888e+05    9.20974e+05   -5.65549e+04   -7.06135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90145e+04   -5.68176e+06    1.13308e+06   -4.54868e+06    8.06883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.13628e+02    4.08612e+01    4.92968e-06


DD  step 49824999  vol min/aver 0.723  load imb.: force  3.1%  pme mesh/force 0.602
           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15493e+04    6.10749e+04    4.03467e+04    3.67959e+03   -9.59105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95962e+04    3.39525e+05    9.15036e+05   -5.65106e+04   -7.05553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93048e+04   -5.68152e+06    1.13066e+06   -4.55086e+06    8.07012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.13294e+02    5.78164e+01    4.74303e-06


DD  step 49829999  vol min/aver 0.694  load imb.: force  2.5%  pme mesh/force 0.584
           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15173e+04    6.08601e+04    4.01266e+04    3.73398e+03   -9.58168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92987e+04    3.39335e+05    9.17750e+05   -5.64905e+04   -7.06366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91273e+04   -5.68798e+06    1.12624e+06   -4.56175e+06    8.07141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08725e+02   -2.13142e+02    7.97458e+00    4.64643e-06


DD  step 49834999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.583
           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22743e+04    6.07319e+04    4.05094e+04    3.84532e+03   -9.67292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87703e+04    3.39365e+05    9.18306e+05   -5.64620e+04   -7.06341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88854e+04   -5.68686e+06    1.13168e+06   -4.55518e+06    8.07264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.12928e+02   -2.91061e+01    4.77267e-06


DD  step 49839999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.583
           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19575e+04    6.10098e+04    4.05264e+04    3.47405e+03   -9.56627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91852e+04    3.40014e+05    9.18271e+05   -5.64290e+04   -7.06630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93834e+04   -5.68848e+06    1.12788e+06   -4.56060e+06    8.07396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09175e+02   -2.12679e+02   -3.06116e+01    4.74639e-06


DD  step 49844999  vol min/aver 0.705  load imb.: force  3.2%  pme mesh/force 0.579
           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21479e+04    6.02962e+04    4.01196e+04    3.69427e+03   -9.52842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.89962e+04    3.40826e+05    9.18115e+05   -5.65052e+04   -7.06481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92511e+04   -5.68740e+06    1.12811e+06   -4.55929e+06    8.07515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.13253e+02   -3.86708e+00    4.69504e-06


DD  step 49849999  vol min/aver 0.674  load imb.: force  3.7%  pme mesh/force 0.598
           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17632e+04    6.11606e+04    4.06585e+04    3.72069e+03   -9.51684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92214e+04    3.39441e+05    9.16471e+05   -5.64932e+04   -7.06056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89472e+04   -5.68518e+06    1.13207e+06   -4.55311e+06    8.07641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.13162e+02    2.09183e+01    4.73990e-06


DD  step 49854999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.604
           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20079e+04    6.05976e+04    4.02059e+04    3.61797e+03   -9.51258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93255e+04    3.40304e+05    9.16655e+05   -5.63508e+04   -7.05887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94817e+04   -5.68254e+06    1.13135e+06   -4.55119e+06    8.07767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.12091e+02   -1.38725e+01    4.72596e-06


DD  step 49859999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20865e+04    6.02826e+04    4.02184e+04    3.71669e+03   -9.51995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90999e+04    3.39116e+05    9.17437e+05   -5.65710e+04   -7.05966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93871e+04   -5.68440e+06    1.12820e+06   -4.55620e+06    8.07897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09262e+02   -2.13749e+02    3.57437e+01    4.78127e-06


DD  step 49864999  vol min/aver 0.702  load imb.: force  4.2%  pme mesh/force 0.593
           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18282e+04    6.01985e+04    4.04809e+04    3.68503e+03   -9.44056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92570e+04    3.39084e+05    9.18448e+05   -5.64862e+04   -7.06247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88492e+04   -5.68656e+06    1.13021e+06   -4.55635e+06    8.08021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.13110e+02    8.26526e+00    4.70928e-06


DD  step 49869999  vol min/aver 0.697  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18022e+04    6.08438e+04    4.04857e+04    3.60036e+03   -9.62613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90811e+04    3.39398e+05    9.16629e+05   -5.64322e+04   -7.06186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91914e+04   -5.68689e+06    1.12697e+06   -4.55992e+06    8.08151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08926e+02   -2.12703e+02   -6.26814e+01    4.77464e-06


DD  step 49874999  vol min/aver 0.690  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20818e+04    6.05311e+04    4.05369e+04    3.78251e+03   -9.47467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95354e+04    3.39138e+05    9.13233e+05   -5.65153e+04   -7.05300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.88578e+04   -5.68130e+06    1.13371e+06   -4.54759e+06    8.08272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10774e+02   -2.13329e+02    3.70305e+01    4.76211e-06


DD  step 49879999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16595e+04    6.15380e+04    4.03656e+04    3.82701e+03   -9.37363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93145e+04    3.38618e+05    9.12376e+05   -5.64985e+04   -7.05163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94094e+04   -5.68040e+06    1.13334e+06   -4.54706e+06    8.08403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.13202e+02   -2.65455e+01    4.75949e-06


DD  step 49884999  vol min/aver 0.686  load imb.: force  3.3%  pme mesh/force 0.577
           Step           Time
       49885000    99770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18681e+04    6.02790e+04    4.05868e+04    3.59692e+03   -9.50961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91140e+04    3.39708e+05    9.17272e+05   -5.64315e+04   -7.06249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91829e+04   -5.68683e+06    1.13210e+06   -4.55473e+06    8.08521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.12698e+02   -1.69194e+01    4.70560e-06


DD  step 49889999  vol min/aver 0.683  load imb.: force  4.2%  pme mesh/force 0.589
           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22291e+04    6.03331e+04    4.03982e+04    3.63243e+03   -9.50702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92804e+04    3.39327e+05    9.18065e+05   -5.65073e+04   -7.06240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92922e+04   -5.68585e+06    1.13275e+06   -4.55311e+06    8.08654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.13268e+02    9.55855e+00    4.79775e-06


DD  step 49894999  vol min/aver 0.720  load imb.: force  3.2%  pme mesh/force 0.601
           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18017e+04    6.09074e+04    4.02500e+04    3.58242e+03   -9.61946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94123e+04    3.38781e+05    9.18008e+05   -5.65116e+04   -7.06165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90999e+04   -5.68594e+06    1.13052e+06   -4.55542e+06    8.08783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.13301e+02   -8.32933e+00    4.72733e-06


DD  step 49899999  vol min/aver 0.687  load imb.: force  2.7%  pme mesh/force 0.590
           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21192e+04    6.14198e+04    4.03967e+04    3.63534e+03   -9.50714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91619e+04    3.38960e+05    9.14080e+05   -5.64869e+04   -7.05422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91351e+04   -5.68131e+06    1.13233e+06   -4.54898e+06    8.08905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.13115e+02   -6.08394e+01    4.80716e-06


DD  step 49904999  vol min/aver 0.707  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21127e+04    6.04326e+04    4.04804e+04    3.48284e+03   -9.59173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95573e+04    3.39582e+05    9.18054e+05   -5.64811e+04   -7.06080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93921e+04   -5.68378e+06    1.13014e+06   -4.55365e+06    8.09029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.13071e+02    4.27366e+01    4.73874e-06

Writing checkpoint, step 49906100 at Tue Jan 17 00:04:29 2023



DD  step 49909999  vol min/aver 0.705  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17312e+04    6.07281e+04    4.04867e+04    3.49011e+03   -9.63800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91972e+04    3.38371e+05    9.17635e+05   -5.65220e+04   -7.06033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.89532e+04   -5.68589e+06    1.12928e+06   -4.55662e+06    8.09153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.13380e+02    2.03073e+01    4.76962e-06


DD  step 49914999  vol min/aver 0.706  load imb.: force  3.4%  pme mesh/force 0.594
           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21121e+04    6.02143e+04    4.05503e+04    3.54328e+03   -9.64764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93298e+04    3.38865e+05    9.19470e+05   -5.64331e+04   -7.06199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90657e+04   -5.68492e+06    1.12884e+06   -4.55608e+06    8.09278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.12710e+02    3.38661e+01    4.73283e-06


DD  step 49919999  vol min/aver 0.678  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20165e+04    6.03432e+04    4.02895e+04    3.68895e+03   -9.55661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93190e+04    3.39291e+05    9.21303e+05   -5.65263e+04   -7.06713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92947e+04   -5.68766e+06    1.13000e+06   -4.55766e+06    8.09410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.13412e+02    6.63374e+01    4.84697e-06


DD  step 49924999  vol min/aver 0.708  load imb.: force  3.6%  pme mesh/force 0.578
           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18265e+04    6.09441e+04    4.03520e+04    3.51843e+03   -9.60146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92978e+04    3.39100e+05    9.17601e+05   -5.64361e+04   -7.06169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93196e+04   -5.68577e+06    1.13043e+06   -4.55534e+06    8.09534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.12732e+02   -1.38123e+01    4.74323e-06


DD  step 49929999  vol min/aver 0.692  load imb.: force  2.9%  pme mesh/force 0.575
           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18518e+04    6.09027e+04    4.02384e+04    3.64474e+03   -9.52567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93966e+04    3.38164e+05    9.17453e+05   -5.64092e+04   -7.06084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92527e+04   -5.68587e+06    1.12943e+06   -4.55644e+06    8.09669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.12530e+02   -2.92212e+01    4.78286e-06


DD  step 49934999  vol min/aver 0.712  load imb.: force  2.5%  pme mesh/force 0.581
           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23836e+04    6.07847e+04    4.06720e+04    3.59060e+03   -9.46269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95023e+04    3.38172e+05    9.20531e+05   -5.65270e+04   -7.06112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91345e+04   -5.68234e+06    1.13137e+06   -4.55097e+06    8.09786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.13418e+02    7.96826e+01    4.70451e-06


DD  step 49939999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21805e+04    6.01829e+04    4.02328e+04    3.61111e+03   -9.50953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92381e+04    3.38741e+05    9.14844e+05   -5.65276e+04   -7.05702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92261e+04   -5.68480e+06    1.13012e+06   -4.55468e+06    8.09904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.13422e+02   -9.70117e+00    4.78339e-06


DD  step 49944999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.582
           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19952e+04    6.07498e+04    4.05245e+04    3.57046e+03   -9.44820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93102e+04    3.39110e+05    9.18141e+05   -5.65121e+04   -7.05947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92750e+04   -5.68275e+06    1.13067e+06   -4.55209e+06    8.10037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.13305e+02    2.34003e+01    4.72719e-06


DD  step 49949999  vol min/aver 0.703  load imb.: force  2.8%  pme mesh/force 0.584
           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18433e+04    6.15963e+04    4.05672e+04    3.61536e+03   -9.70125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92646e+04    3.39610e+05    9.13468e+05   -5.63929e+04   -7.05532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96876e+04   -5.68176e+06    1.13223e+06   -4.54954e+06    8.10163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10367e+02   -2.12407e+02   -4.59023e+01    4.82157e-06


DD  step 49954999  vol min/aver 0.715  load imb.: force  3.2%  pme mesh/force 0.581
           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16231e+04    6.10274e+04    4.02678e+04    3.62773e+03   -9.46192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94005e+04    3.38635e+05    9.14154e+05   -5.63726e+04   -7.05515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.95913e+04   -5.68266e+06    1.13398e+06   -4.54868e+06    8.10281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.12255e+02   -1.90935e+01    4.73089e-06


DD  step 49959999  vol min/aver 0.691  load imb.: force  2.9%  pme mesh/force 0.585
           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16575e+04    6.12260e+04    4.05307e+04    3.57804e+03   -9.55152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92072e+04    3.38842e+05    9.14204e+05   -5.64169e+04   -7.05427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91121e+04   -5.68188e+06    1.12941e+06   -4.55247e+06    8.10413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.12587e+02   -5.41965e+00    4.75599e-06


DD  step 49964999  vol min/aver 0.728  load imb.: force  3.1%  pme mesh/force 0.576
           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21238e+04    6.03834e+04    4.03989e+04    3.65171e+03   -9.58803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94814e+04    3.38599e+05    9.15953e+05   -5.64765e+04   -7.05381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91512e+04   -5.68014e+06    1.13276e+06   -4.54737e+06    8.10534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.13036e+02    1.57366e+01    4.69395e-06


DD  step 49969999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.570
           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20117e+04    6.03845e+04    4.01246e+04    3.61073e+03   -9.62042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91934e+04    3.38749e+05    9.10318e+05   -5.64393e+04   -7.05235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92978e+04   -5.68472e+06    1.13085e+06   -4.55387e+06    8.10664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.12756e+02   -7.34848e+01    4.71081e-06


DD  step 49974999  vol min/aver 0.720  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21968e+04    6.14347e+04    4.05083e+04    3.52014e+03   -9.47050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92669e+04    3.37891e+05    9.13734e+05   -5.64045e+04   -7.04782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90130e+04   -5.67613e+06    1.13212e+06   -4.54401e+06    8.10791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.12494e+02    1.63389e+01    4.77570e-06


DD  step 49979999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.577
           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17391e+04    6.06832e+04    4.07849e+04    3.71452e+03   -9.72989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92878e+04    3.39027e+05    9.15699e+05   -5.64325e+04   -7.05523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90027e+04   -5.68145e+06    1.12867e+06   -4.55278e+06    8.10926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.12705e+02    1.24978e+01    4.77320e-06


DD  step 49984999  vol min/aver 0.694  load imb.: force  4.3%  pme mesh/force 0.584
           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    6.13495e+04    4.05580e+04    3.61373e+03   -9.57441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.94292e+04    3.38688e+05    9.11103e+05   -5.63849e+04   -7.05256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92229e+04   -5.68283e+06    1.13254e+06   -4.55029e+06    8.11049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.12347e+02   -7.05588e+01    4.75788e-06


DD  step 49989999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.582
           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16743e+04    6.09567e+04    4.03054e+04    3.48825e+03   -9.58297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.95450e+04    3.38540e+05    9.14938e+05   -5.64552e+04   -7.05896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90093e+04   -5.68654e+06    1.13092e+06   -4.55562e+06    8.11175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.12876e+02   -1.38758e+01    4.72764e-06


DD  step 49994999  vol min/aver 0.700  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19231e+04    6.11404e+04    4.01663e+04    3.58562e+03   -9.60170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92161e+04    3.39050e+05    9.14448e+05   -5.65227e+04   -7.05492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94617e+04   -5.68206e+06    1.13363e+06   -4.54842e+06    8.11296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.13385e+02   -2.65942e+01    4.76197e-06


DD  step 49999999  vol min/aver 0.711  load imb.: force  2.6%  pme mesh/force 0.585
           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17845e+04    6.08047e+04    4.04683e+04    3.67373e+03   -9.55428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93063e+04    3.38868e+05    9.14069e+05   -5.64442e+04   -7.05655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.86577e+04   -5.68492e+06    1.13081e+06   -4.55411e+06    8.11421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.12793e+02   -3.71666e+01    4.72146e-06


DD  step 50004999  vol min/aver 0.668  load imb.: force  3.0%  pme mesh/force 0.579
           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18891e+04    6.09643e+04    4.02971e+04    3.68326e+03   -9.59746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92294e+04    3.39342e+05    9.18377e+05   -5.64758e+04   -7.06386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92515e+04   -5.68690e+06    1.13000e+06   -4.55690e+06    8.11550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.13031e+02   -9.25482e+00    4.77925e-06


DD  step 50009999  vol min/aver 0.669  load imb.: force 34.0%  pme mesh/force 0.748
           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20056e+04    6.06278e+04    4.03946e+04    3.63512e+03   -9.49200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92270e+04    3.39122e+05    9.13485e+05   -5.64929e+04   -7.05704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90853e+04   -5.68544e+06    1.13111e+06   -4.55433e+06    8.11672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.13160e+02   -3.00516e+01    4.73508e-06


DD  step 50014999  vol min/aver 0.706  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21704e+04    6.12494e+04    4.03501e+04    3.67916e+03   -9.47734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92877e+04    3.39127e+05    9.18557e+05   -5.64714e+04   -7.05579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93439e+04   -5.67797e+06    1.13339e+06   -4.54458e+06    8.11799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.12998e+02    7.01102e+01    4.72027e-06


DD  step 50019999  vol min/aver 0.699  load imb.: force  2.6%  pme mesh/force 0.575
           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19369e+04    6.08662e+04    4.00777e+04    3.66487e+03   -9.62504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92558e+04    3.38783e+05    9.15488e+05   -5.63781e+04   -7.05526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91605e+04   -5.68203e+06    1.12848e+06   -4.55355e+06    8.11924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.12296e+02   -5.13894e+01    4.79395e-06


DD  step 50024999  vol min/aver 0.712  load imb.: force  2.7%  pme mesh/force 0.576
           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19570e+04    6.06542e+04    4.05823e+04    3.51680e+03   -9.62601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92537e+04    3.40299e+05    9.18259e+05   -5.64461e+04   -7.06197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92585e+04   -5.68426e+06    1.13404e+06   -4.55022e+06    8.12046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.12808e+02    4.45181e+00    4.76274e-06


DD  step 50029999  vol min/aver 0.713  load imb.: force  3.0%  pme mesh/force 0.589
           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17083e+04    6.01807e+04    4.03858e+04    3.59214e+03   -9.59501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92481e+04    3.39044e+05    9.16898e+05   -5.64733e+04   -7.06213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.91401e+04   -5.68800e+06    1.12925e+06   -4.55874e+06    8.12169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.13013e+02   -4.26465e+00    4.74207e-06


DD  step 50034999  vol min/aver 0.665  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20664e+04    6.08017e+04    4.04386e+04    3.64742e+03   -9.66678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90403e+04    3.39368e+05    9.17426e+05   -5.64617e+04   -7.05928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.94297e+04   -5.68319e+06    1.13200e+06   -4.55119e+06    8.12297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10303e+02   -2.12925e+02   -1.88443e+01    4.74289e-06


DD  step 50039999  vol min/aver 0.658  load imb.: force  2.4%  pme mesh/force 0.591
           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23530e+04    6.03357e+04    4.04729e+04    3.57975e+03   -9.36445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92252e+04    3.39907e+05    9.18496e+05   -5.64582e+04   -7.06086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.93930e+04   -5.68292e+06    1.12842e+06   -4.55450e+06    8.12422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.12899e+02    3.03952e+01    4.77938e-06


DD  step 50044999  vol min/aver 0.645  load imb.: force  3.7%  pme mesh/force 0.583
           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20355e+04    6.12884e+04    4.00385e+04    3.56737e+03   -9.59363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.92457e+04    3.39388e+05    9.13534e+05   -5.63601e+04   -7.05666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.96175e+04   -5.68390e+06    1.13135e+06   -4.55255e+06    8.12547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.12160e+02   -6.94131e+01    4.77455e-06


DD  step 50049999  vol min/aver 0.673  load imb.: force  2.7%  pme mesh/force 0.577
           Step           Time
       50050000   100100.00000

Writing checkpoint, step 50050000 at Tue Jan 17 00:16:45 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18467e+04    6.09714e+04    4.00427e+04    3.61410e+03   -9.50200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.91843e+04    3.39879e+05    9.11314e+05   -5.64745e+04   -7.05444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.90338e+04   -5.68453e+06    1.12918e+06   -4.55535e+06    8.12674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.13021e+02   -6.52500e+01    4.69021e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 12667401 steps using 126675 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19055e+04    6.07706e+04    4.03032e+04    3.63730e+03   -9.52806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.93040e+04    3.39326e+05    9.16457e+05   -5.64676e+04   -7.05905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.92044e+04   -5.68413e+06    1.13091e+06   -4.55323e+06    6.52494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.12969e+02    3.79962e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.84045e+01    1.84045e+01    1.30140e+01

   Total Virial (kJ/mol)
    3.76926e+05    7.63097e+01    1.38497e+02
    7.55126e+01    3.77019e+05    1.68400e+02
    1.37937e+02    1.68555e+02    3.76816e+05

   Pressure (bar)
    6.28973e-02   -5.85470e-01   -1.04594e+00
   -5.79463e-01    1.16774e-01   -1.01811e+00
   -1.04171e+00   -1.01926e+00    9.60216e-01

      T-Protein  T-non-Protein
    3.10057e+02    3.10001e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check        48980871.456594   440827843.109     0.4
 NxN QSTab Elec. + LJ [F]         1570099268.677616 64374070015.782    51.3
 NxN QSTab Elec. + LJ [V&F]        15859718.519176   935723392.631     0.7
 NxN LJ [F]                          105381.124944     3477577.123     0.0
 NxN LJ [V&F]                          1064.403312       45769.342     0.0
 NxN QSTab Elec. [F]              1391351620.146240 47305955084.972    37.7
 NxN QSTab Elec. [V&F]             14054164.735832   576220754.169     0.5
 1,4 nonbonded interactions          887490.781461    79874170.331     0.1
 Calc Weights                      16419117.821571   591088241.577     0.5
 Spread Q Bspline                 350274513.526848   700549027.054     0.6
 Gather F Bspline                 350274513.526848  2101647081.161     1.7
 3D-FFT                           907120743.416244  7256965947.330     5.8
 Solve PME                          1459284.595200    93394214.093     0.1
 Reset In Box                        109460.776836      328382.331     0.0
 CG-CoM                              109461.208893      328383.627     0.0
 Bonds                               173771.406918    10252513.008     0.0
 Propers                             757763.927820   173527939.471     0.1
 Impropers                            54545.828706    11345532.371     0.0
 Virial                              558248.958477    10048481.253     0.0
 Stop-CM                              54730.820475      547308.205     0.0
 Calc-Ekin                          1094608.632474    29554433.077     0.0
 Lincs                               166652.327556     9999139.653     0.0
 Lincs-Mat                           851705.373636     3406821.495     0.0
 Constraint-V                       5469910.425810    43759283.406     0.0
 Constraint-Vir                      530326.186614    12727828.479     0.0
 Settle                             1712201.923566   553041221.312     0.4
 CMAP                                 21585.251304    36694927.217     0.0
 Urey-Bradley                        614330.946297   112422563.172     0.1
-----------------------------------------------------------------------------
 Total                                             125467823876.751   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 1057534.4


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 3.2%.
 The balanceable part of the MD step is 87%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 2.8%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.583
 Part of the total run time spent waiting due to PP/PME imbalance: 9.3 %

NOTE: 9.3 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 192 MPI ranks doing PP, and
on 64 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.       192    1     253348     853.083     400530.282   1.0
 DD comm. load        192    1     253348       5.952       2794.425   0.0
 DD comm. bounds      192    1     253346      38.880      18254.478   0.0
 Send X to PME        192    1   12667401     113.611      53341.571   0.1
 Neighbor search      192    1     253349    2438.833    1145054.253   2.8
 Comm. coord.         192    1   12414052    2115.450     993222.679   2.5
 Force                192    1   12667401   53184.739   24970713.510  61.7
 Wait + Comm. F       192    1   12667401    3094.141    1452727.235   3.6
 PME mesh *            64    1   12667401   32361.761    5064712.748  12.5
 PME wait for PP *                          32275.322    5051184.670  12.5
 Wait + Recv. PME F   192    1   12667401     174.245      81809.374   0.2
 NB X/F buffer ops.   192    1   37495505     911.196     427814.664   1.1
 Write traj.          192    1       2603       5.843       2743.383   0.0
 Update               192    1   12667401     225.479     105864.379   0.3
 Constraints          192    1   12667401     577.007     270909.747   0.7
 Comm. energies       192    1    1266741     672.546     315766.475   0.8
 Rest                                         226.088     106150.230   0.3
-----------------------------------------------------------------------------
 Total                                      64637.092   40463595.579 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       64    1   25334802    5416.579     847710.835   2.1
 PME spread            64    1   12667401    7318.386    1145349.322   2.8
 PME gather            64    1   12667401    7936.000    1242007.817   3.1
 PME 3D-FFT            64    1   25334802    7827.337    1225001.795   3.0
 PME 3D-FFT Comm.      64    1   50669604    2275.246     356082.764   0.9
 PME solve Elec        64    1   12667401    1565.171     244953.888   0.6
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time: 16547095.456    64637.092    25600.0
                         17h57:17
                 (ns/day)    (hour/ns)
Performance:       33.865        0.709
Finished mdrun on rank 0 Tue Jan 17 00:16:46 2023

